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Compile Data Set for Download or QSAR

Found 77 hits with Last Name = 'lavigne' and Initial = 'p'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313242
PNG
(CHEMBL1076603 | [Sar1,Bpa3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H75N13O11/c1-4-36(2)51(57(81)70-47(32-42-33-64-35-66-42)58(82)73-28-12-18-49(73)56(80)71-48(59(83)84)31-37-13-7-5-8-14-37)72-55(79)46(30-39-21-25-43(74)26-22-39)69-54(78)45(29-38-19-23-41(24-20-38)52(76)40-15-9-6-10-16-40)68-53(77)44(67-50(75)34-63-3)17-11-27-65-60(61)62/h5-10,13-16,19-26,33,35-36,44-49,51,63,74H,4,11-12,17-18,27-32,34H2,1-3H3,(H,64,66)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,80)(H,72,79)(H,83,84)(H4,61,62,65)/t36-,44-,45-,46-,47-,48-,49-,51-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313247
PNG
(CHEMBL1076632 | [Sar1,Bpa8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C56H75N13O11/c1-6-33(4)47(68-50(74)41(26-35-18-22-39(70)23-19-35)64-52(76)46(32(2)3)67-49(73)40(63-45(71)30-59-5)14-10-24-61-56(57)58)53(77)65-42(28-38-29-60-31-62-38)54(78)69-25-11-15-44(69)51(75)66-43(55(79)80)27-34-16-20-37(21-17-34)48(72)36-12-8-7-9-13-36/h7-9,12-13,16-23,29,31-33,40-44,46-47,59,70H,6,10-11,14-15,24-28,30H2,1-5H3,(H,60,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)(H4,57,58,61)/t33-,40-,41-,42-,43-,44-,46-,47-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313240
PNG
(CHEMBL1076633 | [Sar1,Tdf8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C51H70F3N15O10/c1-6-28(4)41(66-43(73)35(21-30-13-17-33(70)18-14-30)62-45(75)40(27(2)3)65-42(72)34(61-39(71)25-57-5)9-7-19-59-49(55)56)46(76)63-36(23-32-24-58-26-60-32)47(77)69-20-8-10-38(69)44(74)64-37(48(78)79)22-29-11-15-31(16-12-29)50(67-68-50)51(52,53)54/h11-18,24,26-28,34-38,40-41,57,70H,6-10,19-23,25H2,1-5H3,(H,58,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)(H4,55,56,59)/t28-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313241
PNG
(CHEMBL1076604 | [Sar1,Tdf3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C55H70F3N15O10/c1-4-31(2)45(50(80)68-41(27-36-28-62-30-64-36)51(81)73-23-9-13-43(73)49(79)69-42(52(82)83)26-32-10-6-5-7-11-32)70-48(78)40(25-34-16-20-37(74)21-17-34)67-47(77)39(24-33-14-18-35(19-15-33)54(71-72-54)55(56,57)58)66-46(76)38(65-44(75)29-61-3)12-8-22-63-53(59)60/h5-7,10-11,14-21,28,30-31,38-43,45,61,74H,4,8-9,12-13,22-27,29H2,1-3H3,(H,62,64)(H,65,75)(H,66,76)(H,67,77)(H,68,80)(H,69,79)(H,70,78)(H,82,83)(H4,59,60,63)/t31-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313244
PNG
(CHEMBL1076601 | [Sar1,Bpa2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C59H72N10O11/c1-6-36(4)51(57(77)65-46(31-42-32-61-34-62-42)58(78)69-27-13-18-48(69)55(75)66-47(59(79)80)30-37-14-9-7-10-15-37)68-54(74)45(29-39-21-25-43(70)26-22-39)64-56(76)50(35(2)3)67-53(73)44(63-49(71)33-60-5)28-38-19-23-41(24-20-38)52(72)40-16-11-8-12-17-40/h7-12,14-17,19-26,32,34-36,44-48,50-51,60,70H,6,13,18,27-31,33H2,1-5H3,(H,61,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)/t36-,44-,45-,46-,47-,48-,50-,51-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313246
PNG
(CHEMBL1076612 | [Bpa1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C62H79N13O11/c1-5-37(4)52(59(83)71-48(33-43-34-66-35-68-43)60(84)75-29-13-19-50(75)57(81)72-49(61(85)86)32-38-14-8-6-9-15-38)74-56(80)47(31-40-22-26-44(76)27-23-40)70-58(82)51(36(2)3)73-55(79)46(18-12-28-67-62(64)65)69-54(78)45(63)30-39-20-24-42(25-21-39)53(77)41-16-10-7-11-17-41/h6-11,14-17,20-27,34-37,45-52,76H,5,12-13,18-19,28-33,63H2,1-4H3,(H,66,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H,73,79)(H,74,80)(H,85,86)(H4,64,65,67)/t37-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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19.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313243
PNG
(CHEMBL1076602 | [Sar1,Tdf2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C54H67F3N12O10/c1-6-31(4)45(50(76)63-40(26-36-27-59-29-60-36)51(77)69-22-10-13-42(69)48(74)64-41(52(78)79)25-32-11-8-7-9-12-32)66-47(73)39(24-34-16-20-37(70)21-17-34)62-49(75)44(30(2)3)65-46(72)38(61-43(71)28-58-5)23-33-14-18-35(19-15-33)53(67-68-53)54(55,56)57/h7-9,11-12,14-21,27,29-31,38-42,44-45,58,70H,6,10,13,22-26,28H2,1-5H3,(H,59,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)/t31-,38-,39-,40-,41-,42-,44-,45-/m0/s1
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24.7n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313245
PNG
(CHEMBL1076613 | [Tdf1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H74F3N15O10/c1-5-32(4)46(52(82)69-42(28-37-29-64-30-66-37)53(83)75-24-10-14-44(75)50(80)70-43(54(84)85)27-33-11-7-6-8-12-33)72-49(79)41(26-35-17-21-38(76)22-18-35)68-51(81)45(31(2)3)71-48(78)40(13-9-23-65-55(62)63)67-47(77)39(61)25-34-15-19-36(20-16-34)56(73-74-56)57(58,59)60/h6-8,11-12,15-22,29-32,39-46,76H,5,9-10,13-14,23-28,61H2,1-4H3,(H,64,66)(H,67,77)(H,68,81)(H,69,82)(H,70,80)(H,71,78)(H,72,79)(H,84,85)(H4,62,63,65)/t32-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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26.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379090
PNG
(CHEMBL2012527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C134H213N43O28S2/c1-74(2)63-96(167-121(197)102(71-179)173-125(201)107(75(3)4)175-124(200)105-36-21-61-176(105)126(202)87(139)25-7-11-51-135)115(191)172-101(70-178)120(196)169-97(65-76-38-45-83(180)46-39-76)116(192)161-89(30-16-56-154-130(142)143)110(186)152-54-14-10-27-88-106(183)69-82(108(184)166-95(128(204)205)34-20-60-158-134(150)151)72-206-207-73-103(174-119(195)100(68-79-37-44-80-23-5-6-24-81(80)64-79)168-114(190)91(31-17-57-155-131(144)145)160-109(185)86(138)26-15-55-153-129(140)141)122(198)170-98(66-77-40-47-84(181)48-41-77)117(193)164-93(33-19-59-157-133(148)149)112(188)162-90(28-8-12-52-136)113(189)165-94(29-9-13-53-137)127(203)177-62-22-35-104(177)123(199)171-99(67-78-42-49-85(182)50-43-78)118(194)163-92(111(187)159-88)32-18-58-156-132(146)147/h5-6,23-24,37-50,64,74-75,82,86-105,107,178-182H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,152,186)(H,159,187)(H,160,185)(H,161,192)(H,162,188)(H,163,194)(H,164,193)(H,165,189)(H,166,184)(H,167,197)(H,168,190)(H,169,196)(H,170,198)(H,171,199)(H,172,191)(H,173,201)(H,174,195)(H,175,200)(H,204,205)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
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n/an/a 1.36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379088
PNG
(CHEMBL2012525)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4-6-36-93)84(138)123-43-13-24-71(123)83(137)121-68(46-52-28-33-58(125)34-29-52)80(134)115-63(21-10-39-108-88(99)100)75(129)112-60(19-8-42-111-91(105)141)72(126)48-56(73(127)118-66(85(139)140)23-12-41-110-90(103)104)49-142-143-50-70(82(136)120-67(45-51-26-31-57(124)32-27-51)79(133)116-64(76(130)114-61)22-11-40-109-89(101)102)122-81(135)69(47-53-25-30-54-14-1-2-15-55(54)44-53)119-78(132)62(20-9-38-107-87(97)98)113-74(128)59(94)16-7-37-106-86(95)96/h1-2,14-15,25-34,44,56,59-71,124-125H,3-13,16-24,35-43,45-50,92-94H2,(H,112,129)(H,113,128)(H,114,130)(H,115,134)(H,116,133)(H,117,131)(H,118,127)(H,119,132)(H,120,136)(H,121,137)(H,122,135)(H,139,140)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t56-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1
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PubMed
n/an/a 1.56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379089
PNG
(CHEMBL2012526)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-26-85-102(173)66-79(104(174)156-91(123(193)194)32-19-57-149-128(142)143)69-195-196-70-99(164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(29-16-54-146-125(136)137)151-105(175)83(132)25-15-53-145-124(134)135)117(187)160-94(63-74-38-45-81(171)46-39-74)112(182)154-89(31-18-56-148-127(140)141)108(178)152-86(27-8-12-50-130)109(179)155-90(28-9-13-51-131)122(192)167-59-21-33-100(167)118(188)161-95(64-75-40-47-82(172)48-41-75)113(183)153-88(107(177)150-85)30-17-55-147-126(138)139/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379097
PNG
(CHEMBL2012524)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C137H218N44O30S2/c1-75(2)63-97(170-124(203)104(72-184)177-128(207)109(76(3)4)179-127(206)107-36-21-61-180(107)129(208)88(142)25-7-11-51-138)118(197)176-103(71-183)123(202)172-98(65-77-38-45-84(185)46-39-77)119(198)167-94(34-20-60-161-137(153)154)117(196)175-102(70-182)112(191)155-54-14-10-29-96(131(210)211)169-110(189)83-69-108(188)89(30-16-56-157-133(145)146)162-113(192)92(32-18-58-159-135(149)150)165-121(200)100(67-79-42-49-86(187)50-43-79)174-126(205)106-35-22-62-181(106)130(209)95(28-9-13-53-140)168-115(194)90(27-8-12-52-139)164-114(193)93(33-19-59-160-136(151)152)166-120(199)99(66-78-40-47-85(186)48-41-78)173-125(204)105(74-213-212-73-83)178-122(201)101(68-80-37-44-81-23-5-6-24-82(81)64-80)171-116(195)91(31-17-57-158-134(147)148)163-111(190)87(141)26-15-55-156-132(143)144/h5-6,23-24,37-50,64,75-76,83,87-107,109,182-187H,7-22,25-36,51-63,65-74,138-142H2,1-4H3,(H,155,191)(H,162,192)(H,163,190)(H,164,193)(H,165,200)(H,166,199)(H,167,198)(H,168,194)(H,169,189)(H,170,203)(H,171,195)(H,172,202)(H,173,204)(H,174,205)(H,175,196)(H,176,197)(H,177,207)(H,178,201)(H,179,206)(H,210,211)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t83-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379098
PNG
(CHEMBL2012523)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C142H225N45O31S2/c1-78(2)66-100(175-127(208)106(74-189)181-132(213)113(79(3)4)184-131(212)111-38-22-63-185(111)133(214)91(147)26-7-11-53-143)121(202)180-105(73-188)126(207)177-101(68-80-40-47-87(191)48-41-80)122(203)172-97(35-20-62-166-142(158)159)120(201)182-107(75-190)135(216)186-64-21-36-109(186)129(210)160-56-14-10-30-99(136(217)218)174-114(195)86-72-112(194)92(31-16-58-162-138(150)151)167-116(197)95(33-18-60-164-140(154)155)170-124(205)103(70-82-44-51-89(193)52-45-82)179-130(211)110-37-23-65-187(110)134(215)98(29-9-13-55-145)173-118(199)93(28-8-12-54-144)169-117(198)96(34-19-61-165-141(156)157)171-123(204)102(69-81-42-49-88(192)50-43-81)178-128(209)108(77-220-219-76-86)183-125(206)104(71-83-39-46-84-24-5-6-25-85(84)67-83)176-119(200)94(32-17-59-163-139(152)153)168-115(196)90(146)27-15-57-161-137(148)149/h5-6,24-25,39-52,67,78-79,86,90-111,113,188-193H,7-23,26-38,53-66,68-77,143-147H2,1-4H3,(H,160,210)(H,167,197)(H,168,196)(H,169,198)(H,170,205)(H,171,204)(H,172,203)(H,173,199)(H,174,195)(H,175,208)(H,176,200)(H,177,207)(H,178,209)(H,179,211)(H,180,202)(H,181,213)(H,182,201)(H,183,206)(H,184,212)(H,217,218)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t86-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,113-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.57n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379096
PNG
(CHEMBL2012652)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C134H213N43O28S2/c1-74(2)63-96(167-121(197)102(71-179)173-125(201)107(75(3)4)175-124(200)105-36-21-61-176(105)126(202)87(139)25-7-11-51-135)115(191)172-101(70-178)120(196)169-97(65-76-38-45-83(180)46-39-76)116(192)161-89(31-17-57-155-131(144)145)110(186)152-54-14-10-29-95(128(204)205)166-108(184)82-69-106(183)88(30-16-56-154-130(142)143)159-111(187)92(33-19-59-157-133(148)149)163-118(194)99(67-78-42-49-85(182)50-43-78)171-123(199)104-35-22-62-177(104)127(203)94(28-9-13-53-137)165-113(189)90(27-8-12-52-136)162-112(188)93(34-20-60-158-134(150)151)164-117(193)98(66-77-40-47-84(181)48-41-77)170-122(198)103(73-207-206-72-82)174-119(195)100(68-79-37-44-80-23-5-6-24-81(80)64-79)168-114(190)91(32-18-58-156-132(146)147)160-109(185)86(138)26-15-55-153-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,178-182H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,152,186)(H,159,187)(H,160,185)(H,161,192)(H,162,188)(H,163,194)(H,164,193)(H,165,189)(H,166,184)(H,167,197)(H,168,190)(H,169,196)(H,170,198)(H,171,199)(H,172,191)(H,173,201)(H,174,195)(H,175,200)(H,204,205)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196251
PNG
(CHEMBL3912312)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C144H221N47O31S2/c1-78(2)66-102(179-130(213)109(75-194)186-135(218)114(101-72-86-26-6-7-29-92(86)170-101)189-134(217)113-39-22-64-190(113)136(219)91(149)27-8-12-54-145)123(206)185-108(74-193)129(212)181-103(68-80-41-48-87(195)49-42-80)124(207)176-97(36-20-62-167-143(158)159)121(204)184-107(73-192)128(211)169-79(3)115(198)162-57-15-11-32-100(138(221)222)178-131(214)110-76-223-224-77-111(188-127(210)106(71-83-40-47-84-24-4-5-25-85(84)67-83)180-120(203)94(33-17-59-164-140(152)153)171-116(199)90(148)28-16-58-163-139(150)151)132(215)182-104(69-81-43-50-88(196)51-44-81)125(208)174-95(34-18-60-165-141(154)155)117(200)172-93(30-9-13-55-146)119(202)177-99(31-10-14-56-147)137(220)191-65-23-38-112(191)133(216)183-105(70-82-45-52-89(197)53-46-82)126(209)175-96(35-19-61-166-142(156)157)118(201)173-98(122(205)187-110)37-21-63-168-144(160)161/h4-7,24-26,29,40-53,67,72,78-79,90-91,93-100,102-114,170,192-197H,8-23,27-28,30-39,54-66,68-71,73-77,145-149H2,1-3H3,(H,162,198)(H,169,211)(H,171,199)(H,172,200)(H,173,201)(H,174,208)(H,175,209)(H,176,207)(H,177,202)(H,178,214)(H,179,213)(H,180,203)(H,181,212)(H,182,215)(H,183,216)(H,184,204)(H,185,206)(H,186,218)(H,187,205)(H,188,210)(H,189,217)(H,221,222)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t79-,90-,91-,93-,94-,95-,96-,97-,98-,99+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379093
PNG
(CHEMBL2012531)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C137H217N43O31S2/c1-75(2)63-97(169-124(202)104(72-183)176-128(206)109(76(3)4)178-127(205)107-36-21-61-179(107)129(207)88(142)25-7-11-51-138)118(196)175-103(71-182)123(201)171-98(65-77-38-45-84(184)46-39-77)119(197)166-94(34-20-59-159-136(151)152)117(195)174-102(70-181)112(190)154-54-14-10-29-96(131(209)210)168-110(188)83-69-108(187)89(30-16-60-160-137(153)211)161-113(191)92(32-18-57-157-134(147)148)164-121(199)100(67-79-42-49-86(186)50-43-79)173-126(204)106-35-22-62-180(106)130(208)95(28-9-13-53-140)167-115(193)90(27-8-12-52-139)163-114(192)93(33-19-58-158-135(149)150)165-120(198)99(66-78-40-47-85(185)48-41-78)172-125(203)105(74-213-212-73-83)177-122(200)101(68-80-37-44-81-23-5-6-24-82(81)64-80)170-116(194)91(31-17-56-156-133(145)146)162-111(189)87(141)26-15-55-155-132(143)144/h5-6,23-24,37-50,64,75-76,83,87-107,109,181-186H,7-22,25-36,51-63,65-74,138-142H2,1-4H3,(H,154,190)(H,161,191)(H,162,189)(H,163,192)(H,164,199)(H,165,198)(H,166,197)(H,167,193)(H,168,188)(H,169,202)(H,170,194)(H,171,201)(H,172,203)(H,173,204)(H,174,195)(H,175,196)(H,176,206)(H,177,200)(H,178,205)(H,209,210)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H3,153,160,211)/t83-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379092
PNG
(CHEMBL2012530)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C134H212N42O29S2/c1-74(2)63-96(166-121(196)102(71-178)172-125(200)107(75(3)4)174-124(199)105-36-21-61-175(105)126(201)87(139)25-7-11-51-135)115(190)171-101(70-177)120(195)168-97(65-76-38-45-83(179)46-39-76)116(191)160-89(31-17-56-153-130(142)143)110(185)151-54-14-10-29-95(128(203)204)165-108(183)82-69-106(182)88(30-16-60-157-134(150)205)158-111(186)92(33-19-58-155-132(146)147)162-118(193)99(67-78-42-49-85(181)50-43-78)170-123(198)104-35-22-62-176(104)127(202)94(28-9-13-53-137)164-113(188)90(27-8-12-52-136)161-112(187)93(34-20-59-156-133(148)149)163-117(192)98(66-77-40-47-84(180)48-41-77)169-122(197)103(73-207-206-72-82)173-119(194)100(68-79-37-44-80-23-5-6-24-81(80)64-79)167-114(189)91(32-18-57-154-131(144)145)159-109(184)86(138)26-15-55-152-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,177-181H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,151,185)(H,158,186)(H,159,184)(H,160,191)(H,161,187)(H,162,193)(H,163,192)(H,164,188)(H,165,183)(H,166,196)(H,167,189)(H,168,195)(H,169,197)(H,170,198)(H,171,190)(H,172,200)(H,173,194)(H,174,199)(H,203,204)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H3,150,157,205)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379099
PNG
(CHEMBL2012653)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C140H223N45O31S2/c1-76(2)64-99(174-127(208)106(73-188)181-131(212)111(77(3)4)183-130(211)109-37-22-62-184(109)132(213)90(145)26-8-12-52-141)120(201)180-105(72-187)126(207)176-100(66-79-39-46-86(189)47-40-79)121(202)171-96(35-21-61-164-140(156)157)119(200)179-104(71-186)125(206)165-78(5)112(193)158-55-15-11-30-98(134(215)216)173-113(194)85-70-110(192)91(31-17-57-160-136(148)149)166-115(196)94(33-19-59-162-138(152)153)169-123(204)102(68-81-43-50-88(191)51-44-81)178-129(210)108-36-23-63-185(108)133(214)97(29-10-14-54-143)172-117(198)92(28-9-13-53-142)168-116(197)95(34-20-60-163-139(154)155)170-122(203)101(67-80-41-48-87(190)49-42-80)177-128(209)107(75-218-217-74-85)182-124(205)103(69-82-38-45-83-24-6-7-25-84(83)65-82)175-118(199)93(32-18-58-161-137(150)151)167-114(195)89(144)27-16-56-159-135(146)147/h6-7,24-25,38-51,65,76-78,85,89-109,111,186-191H,8-23,26-37,52-64,66-75,141-145H2,1-5H3,(H,158,193)(H,165,206)(H,166,196)(H,167,195)(H,168,197)(H,169,204)(H,170,203)(H,171,202)(H,172,198)(H,173,194)(H,174,208)(H,175,199)(H,176,207)(H,177,209)(H,178,210)(H,179,200)(H,180,201)(H,181,212)(H,182,205)(H,183,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t78-,85-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,111-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 24.9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196240
PNG
(CHEMBL3896146)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-111(192)78(6)165-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)180-104(72-187)125(206)176-99(67-79-40-47-85(188)48-41-79)120(201)171-94(35-21-61-162-138(153)154)117(198)179-103(71-186)124(205)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(197)91(32-18-58-159-135(147)148)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)169-92(33-19-59-160-136(149)150)113(194)167-90(29-10-14-54-141)115(196)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)170-93(34-20-60-161-137(151)152)114(195)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,205)(H,165,211)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,207)(H,174,192)(H,175,197)(H,176,206)(H,177,208)(H,178,209)(H,179,198)(H,180,200)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379094
PNG
(CHEMBL2012532)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C119H192N38O25S2/c1-66(2)56-85(148-107(174)90(63-159)153-111(178)95(67(3)4)155-110(177)93-34-20-54-156(93)112(179)77(124)24-7-11-45-120)103(170)152-89(62-158)98(165)135-48-14-10-28-84(114(181)182)147-96(163)73-61-94(162)78(29-16-50-137-116(127)128)141-99(166)81(31-18-52-139-118(131)132)144-105(172)87(59-69-38-43-75(161)44-39-69)151-109(176)92-33-21-55-157(92)113(180)83(27-9-13-47-122)146-101(168)79(26-8-12-46-121)143-100(167)82(32-19-53-140-119(133)134)145-104(171)86(58-68-36-41-74(160)42-37-68)150-108(175)91(65-184-183-64-73)154-106(173)88(60-70-35-40-71-22-5-6-23-72(71)57-70)149-102(169)80(30-17-51-138-117(129)130)142-97(164)76(123)25-15-49-136-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,158-161H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,135,165)(H,141,166)(H,142,164)(H,143,167)(H,144,172)(H,145,171)(H,146,168)(H,147,163)(H,148,174)(H,149,169)(H,150,175)(H,151,176)(H,152,170)(H,153,178)(H,154,173)(H,155,177)(H,181,182)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)(H4,133,134,140)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28.3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196275
PNG
(CHEMBL3930215)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C145H224N46O31S2/c1-81(2)70-104(180-131(213)110(77-193)186-122(204)96(36-17-28-83-26-5-4-6-27-83)177-135(217)114-42-24-68-190(114)137(219)94(150)31-9-13-58-146)125(207)187-111(78-194)132(214)182-105(72-84-45-52-90(195)53-46-84)126(208)176-100(40-22-66-168-144(159)160)123(205)185-109(76-192)130(212)170-82(3)116(198)163-61-16-12-35-103(139(221)222)179-133(215)112-79-223-224-80-113(189-129(211)108(75-87-44-51-88-29-7-8-30-89(88)71-87)181-121(203)97(37-19-63-165-141(153)154)171-117(199)93(149)32-18-62-164-140(151)152)134(216)183-106(73-85-47-54-91(196)55-48-85)127(209)174-98(38-20-64-166-142(155)156)118(200)172-95(33-10-14-59-147)120(202)178-102(34-11-15-60-148)138(220)191-69-25-43-115(191)136(218)184-107(74-86-49-56-92(197)57-50-86)128(210)175-99(39-21-65-167-143(157)158)119(201)173-101(124(206)188-112)41-23-67-169-145(161)162/h4-8,17,26-30,44-57,71,81-82,93-115,192-197H,9-16,18-25,31-43,58-70,72-80,146-150H2,1-3H3,(H,163,198)(H,170,212)(H,171,199)(H,172,200)(H,173,201)(H,174,209)(H,175,210)(H,176,208)(H,177,217)(H,178,202)(H,179,215)(H,180,213)(H,181,203)(H,182,214)(H,183,216)(H,184,218)(H,185,205)(H,186,204)(H,187,207)(H,188,206)(H,189,211)(H,221,222)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/b28-17+/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196255
PNG
(CHEMBL3955461)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C146H226N46O31S2/c1-80(2)69-103(180-132(214)110(77-195)187-137(219)115(81(3)4)190-136(218)114-42-25-67-191(114)138(220)94(151)31-11-15-57-147)125(207)186-109(76-194)131(213)182-104(71-83-43-51-89(52-44-83)116(198)88-28-7-6-8-29-88)126(208)177-99(39-23-65-169-145(160)161)123(205)185-108(75-193)130(212)171-82(5)117(199)164-60-18-14-35-102(140(222)223)179-133(215)111-78-224-225-79-112(189-129(211)107(74-86-45-50-87-27-9-10-30-90(87)70-86)181-122(204)96(36-20-62-166-142(154)155)172-118(200)93(150)32-19-61-165-141(152)153)134(216)183-105(72-84-46-53-91(196)54-47-84)127(209)175-97(37-21-63-167-143(156)157)119(201)173-95(33-12-16-58-148)121(203)178-101(34-13-17-59-149)139(221)192-68-26-41-113(192)135(217)184-106(73-85-48-55-92(197)56-49-85)128(210)176-98(38-22-64-168-144(158)159)120(202)174-100(124(206)188-111)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,80-82,93-115,193-197H,11-26,31-42,57-69,71-79,147-151H2,1-5H3,(H,164,199)(H,171,212)(H,172,200)(H,173,201)(H,174,202)(H,175,209)(H,176,210)(H,177,208)(H,178,203)(H,179,215)(H,180,214)(H,181,204)(H,182,213)(H,183,216)(H,184,217)(H,185,205)(H,186,207)(H,187,219)(H,188,206)(H,189,211)(H,190,218)(H,222,223)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379095
PNG
(CHEMBL2012651)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-28-91(123(193)194)156-104(174)79-66-102(173)85(29-16-54-146-125(136)137)150-107(177)88(31-18-56-148-127(140)141)153-113(183)95(64-75-40-47-82(172)48-41-75)161-118(188)100-33-21-59-167(100)122(192)90(27-9-13-51-131)155-109(179)86(26-8-12-50-130)152-108(178)89(32-19-57-149-128(142)143)154-112(182)94(63-74-38-45-81(171)46-39-74)160-117(187)99(70-196-195-69-79)164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(30-17-55-147-126(138)139)151-105(175)83(132)25-15-53-145-124(134)135/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 38.6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196241
PNG
(CHEMBL3902240)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2cc3ccccc3cc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C151H226N46O31S2/c1-83(2)68-109(185-137(219)116(79-199)193-134(216)114(75-89-41-49-94-76-92-26-6-7-27-93(92)77-95(94)70-89)190-141(223)120-38-22-66-196(120)143(225)100(156)28-8-12-56-152)130(212)192-117(80-200)138(220)187-110(71-85-42-50-96(201)51-43-85)131(213)182-105(36-20-64-174-150(165)166)128(210)191-115(78-198)136(218)176-84(3)122(204)169-59-15-11-32-108(145(227)228)184-139(221)118-81-229-230-82-119(195-135(217)113(74-88-40-48-90-24-4-5-25-91(90)69-88)186-127(209)102(33-17-61-171-147(159)160)177-123(205)99(155)29-16-60-170-146(157)158)140(222)188-111(72-86-44-52-97(202)53-45-86)132(214)180-103(34-18-62-172-148(161)162)124(206)178-101(30-9-13-57-153)126(208)183-107(31-10-14-58-154)144(226)197-67-23-39-121(197)142(224)189-112(73-87-46-54-98(203)55-47-87)133(215)181-104(35-19-63-173-149(163)164)125(207)179-106(129(211)194-118)37-21-65-175-151(167)168/h4-7,24-27,40-55,69-70,76-77,83-84,99-121,198-203H,8-23,28-39,56-68,71-75,78-82,152-156H2,1-3H3,(H,169,204)(H,176,218)(H,177,205)(H,178,206)(H,179,207)(H,180,214)(H,181,215)(H,182,213)(H,183,208)(H,184,221)(H,185,219)(H,186,209)(H,187,220)(H,188,222)(H,189,224)(H,190,223)(H,191,210)(H,192,212)(H,193,216)(H,194,211)(H,195,217)(H,227,228)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 48n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196239
PNG
(CHEMBL3924163)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C137H218N46O31S2/c1-74(2)63-96(172-123(205)102(70-185)177-109(191)76(4)163-127(209)106-35-21-61-182(106)129(211)87(142)25-7-11-51-138)117(199)179-103(71-186)124(206)174-97(65-77-38-45-83(187)46-39-77)118(200)169-92(33-19-59-160-136(151)152)115(197)178-101(69-184)122(204)162-75(3)108(190)155-54-14-10-29-95(131(213)214)171-125(207)104-72-215-216-73-105(181-121(203)100(68-80-37-44-81-23-5-6-24-82(81)64-80)173-114(196)89(30-16-56-157-133(145)146)164-110(192)86(141)26-15-55-156-132(143)144)126(208)175-98(66-78-40-47-84(188)48-41-78)119(201)167-90(31-17-57-158-134(147)148)111(193)165-88(27-8-12-52-139)113(195)170-94(28-9-13-53-140)130(212)183-62-22-36-107(183)128(210)176-99(67-79-42-49-85(189)50-43-79)120(202)168-91(32-18-58-159-135(149)150)112(194)166-93(116(198)180-104)34-20-60-161-137(153)154/h5-6,23-24,37-50,64,74-76,86-107,184-189H,7-22,25-36,51-63,65-73,138-142H2,1-4H3,(H,155,190)(H,162,204)(H,163,209)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,205)(H,173,196)(H,174,206)(H,175,208)(H,176,210)(H,177,191)(H,178,197)(H,179,199)(H,180,198)(H,181,203)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 56n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196257
PNG
(CHEMBL3903301)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C150H226N46O32S2/c1-83(2)71-107(184-136(219)114(79-198)192-133(216)111(73-85-41-51-92(52-42-85)120(203)91-26-5-4-6-27-91)189-140(223)118-39-23-69-195(118)142(225)98(155)29-9-13-59-151)129(212)191-115(80-199)137(220)186-108(74-86-44-53-94(200)54-45-86)130(213)181-103(37-21-67-173-149(164)165)127(210)190-113(78-197)135(218)175-84(3)121(204)168-62-16-12-33-106(144(227)228)183-138(221)116-81-229-230-82-117(194-134(217)112(77-89-43-50-90-25-7-8-28-93(90)72-89)185-126(209)100(34-18-64-170-146(158)159)176-122(205)97(154)30-17-63-169-145(156)157)139(222)187-109(75-87-46-55-95(201)56-47-87)131(214)179-101(35-19-65-171-147(160)161)123(206)177-99(31-10-14-60-152)125(208)182-105(32-11-15-61-153)143(226)196-70-24-40-119(196)141(224)188-110(76-88-48-57-96(202)58-49-88)132(215)180-102(36-20-66-172-148(162)163)124(207)178-104(128(211)193-116)38-22-68-174-150(166)167/h4-8,25-28,41-58,72,83-84,97-119,197-202H,9-24,29-40,59-71,73-82,151-155H2,1-3H3,(H,168,204)(H,175,218)(H,176,205)(H,177,206)(H,178,207)(H,179,214)(H,180,215)(H,181,213)(H,182,208)(H,183,221)(H,184,219)(H,185,209)(H,186,220)(H,187,222)(H,188,224)(H,189,223)(H,190,210)(H,191,212)(H,192,216)(H,193,211)(H,194,217)(H,227,228)(H4,156,157,169)(H4,158,159,170)(H4,160,161,171)(H4,162,163,172)(H4,164,165,173)(H4,166,167,174)/t84-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379091
PNG
(CHEMBL2012528)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C119H191N37O26S2/c1-66(2)56-85(147-107(173)90(63-158)152-111(177)95(67(3)4)154-110(176)93-34-20-54-155(93)112(178)77(124)24-7-11-45-120)103(169)151-89(62-157)98(164)134-48-14-10-28-84(114(180)181)146-96(162)73-61-94(161)78(29-16-53-139-119(133)182)140-99(165)81(31-18-51-137-117(129)130)143-105(171)87(59-69-38-43-75(160)44-39-69)150-109(175)92-33-21-55-156(92)113(179)83(27-9-13-47-122)145-101(167)79(26-8-12-46-121)142-100(166)82(32-19-52-138-118(131)132)144-104(170)86(58-68-36-41-74(159)42-37-68)149-108(174)91(65-184-183-64-73)153-106(172)88(60-70-35-40-71-22-5-6-23-72(71)57-70)148-102(168)80(30-17-50-136-116(127)128)141-97(163)76(123)25-15-49-135-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,157-160H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,134,164)(H,140,165)(H,141,163)(H,142,166)(H,143,171)(H,144,170)(H,145,167)(H,146,162)(H,147,173)(H,148,168)(H,149,174)(H,150,175)(H,151,169)(H,152,177)(H,153,172)(H,154,176)(H,180,181)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H3,133,139,182)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 62.0n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196263
PNG
(CHEMBL3974242)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C147H224N46O31S2/c1-81(2)68-105(181-133(215)112(77-195)189-130(212)110(75-87-41-49-89-25-5-7-27-91(89)70-87)186-137(219)116-38-22-66-192(116)139(221)96(152)28-8-12-56-148)126(208)188-113(78-196)134(216)183-106(71-83-42-50-92(197)51-43-83)127(209)178-101(36-20-64-170-146(161)162)124(206)187-111(76-194)132(214)172-82(3)118(200)165-59-15-11-32-104(141(223)224)180-135(217)114-79-225-226-80-115(191-131(213)109(74-86-40-48-88-24-4-6-26-90(88)69-86)182-123(205)98(33-17-61-167-143(155)156)173-119(201)95(151)29-16-60-166-142(153)154)136(218)184-107(72-84-44-52-93(198)53-45-84)128(210)176-99(34-18-62-168-144(157)158)120(202)174-97(30-9-13-57-149)122(204)179-103(31-10-14-58-150)140(222)193-67-23-39-117(193)138(220)185-108(73-85-46-54-94(199)55-47-85)129(211)177-100(35-19-63-169-145(159)160)121(203)175-102(125(207)190-114)37-21-65-171-147(163)164/h4-7,24-27,40-55,69-70,81-82,95-117,194-199H,8-23,28-39,56-68,71-80,148-152H2,1-3H3,(H,165,200)(H,172,214)(H,173,201)(H,174,202)(H,175,203)(H,176,210)(H,177,211)(H,178,209)(H,179,204)(H,180,217)(H,181,215)(H,182,205)(H,183,216)(H,184,218)(H,185,220)(H,186,219)(H,187,206)(H,188,208)(H,189,212)(H,190,207)(H,191,213)(H,223,224)(H4,153,154,166)(H4,155,156,167)(H4,157,158,168)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)/t82-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 64n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196262
PNG
(CHEMBL3978794)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H222N46O30S2/c1-76(2)65-97(173-125(206)104(73-188)180-130(211)109(77(3)4)183-129(210)108-42-25-63-184(108)131(212)88(144)31-11-15-53-140)118(199)179-103(72-187)124(205)175-98(67-79-27-7-6-8-28-79)119(200)170-93(39-23-61-162-138(153)154)116(197)178-102(71-186)123(204)164-78(5)110(191)157-56-18-14-35-96(133(214)215)172-126(207)105-74-216-217-75-106(182-122(203)101(70-82-43-48-83-29-9-10-30-84(83)66-82)174-115(196)90(36-20-58-159-135(147)148)165-111(192)87(143)32-19-57-158-134(145)146)127(208)176-99(68-80-44-49-85(189)50-45-80)120(201)168-91(37-21-59-160-136(149)150)112(193)166-89(33-12-16-54-141)114(195)171-95(34-13-17-55-142)132(213)185-64-26-41-107(185)128(209)177-100(69-81-46-51-86(190)52-47-81)121(202)169-92(38-22-60-161-137(151)152)113(194)167-94(117(198)181-105)40-24-62-163-139(155)156/h6-10,27-30,43-52,66,76-78,87-109,186-190H,11-26,31-42,53-65,67-75,140-144H2,1-5H3,(H,157,191)(H,164,204)(H,165,192)(H,166,193)(H,167,194)(H,168,201)(H,169,202)(H,170,200)(H,171,195)(H,172,207)(H,173,206)(H,174,196)(H,175,205)(H,176,208)(H,177,209)(H,178,197)(H,179,199)(H,180,211)(H,181,198)(H,182,203)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t78-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196256
PNG
(CHEMBL3970509)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H221IN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 73n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196242
PNG
(CHEMBL3940962)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H221FN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196269
PNG
(CHEMBL3976727)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 84n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196276
PNG
(CHEMBL3982241)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C140H224N46O31S2/c1-76(2)65-97(174-125(208)104(73-189)181-130(213)109(140(4,5)6)184-129(212)108-38-23-63-185(108)131(214)88(145)27-9-13-53-141)118(201)180-103(72-188)124(207)176-98(67-78-40-47-84(190)48-41-78)119(202)171-93(35-21-61-163-138(154)155)116(199)179-102(71-187)123(206)165-77(3)110(193)158-56-16-12-31-96(133(216)217)173-126(209)105-74-218-219-75-106(183-122(205)101(70-81-39-46-82-25-7-8-26-83(82)66-81)175-115(198)90(32-18-58-160-135(148)149)166-111(194)87(144)28-17-57-159-134(146)147)127(210)177-99(68-79-42-49-85(191)50-43-79)120(203)169-91(33-19-59-161-136(150)151)112(195)167-89(29-10-14-54-142)114(197)172-95(30-11-15-55-143)132(215)186-64-24-37-107(186)128(211)178-100(69-80-44-51-86(192)52-45-80)121(204)170-92(34-20-60-162-137(152)153)113(196)168-94(117(200)182-105)36-22-62-164-139(156)157/h7-8,25-26,39-52,66,76-77,87-109,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,213)(H,182,200)(H,183,205)(H,184,212)(H,216,217)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 84n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196261
PNG
(CHEMBL3959440)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2cccc3ccc4cccc1c4c23)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C153H226N46O31S2/c1-83(2)70-109(187-139(221)116(79-201)195-137(219)114(192-143(225)120-40-22-68-198(120)145(227)100(158)30-6-10-58-154)77-94-76-93-28-14-26-90-50-51-91-27-15-29-98(94)123(91)122(90)93)132(214)194-117(80-202)140(222)189-110(72-85-43-52-95(203)53-44-85)133(215)184-105(38-20-66-176-152(167)168)130(212)193-115(78-200)138(220)178-84(3)124(206)171-61-13-9-34-108(147(229)230)186-141(223)118-81-231-232-82-119(197-136(218)113(75-88-42-49-89-24-4-5-25-92(89)71-88)188-129(211)102(35-17-63-173-149(161)162)179-125(207)99(157)31-16-62-172-148(159)160)142(224)190-111(73-86-45-54-96(204)55-46-86)134(216)182-103(36-18-64-174-150(163)164)126(208)180-101(32-7-11-59-155)128(210)185-107(33-8-12-60-156)146(228)199-69-23-41-121(199)144(226)191-112(74-87-47-56-97(205)57-48-87)135(217)183-104(37-19-65-175-151(165)166)127(209)181-106(131(213)196-118)39-21-67-177-153(169)170/h4-5,14-15,24-29,42-57,71,76,83-84,99-121,200-205H,6-13,16-23,30-41,58-70,72-75,77-82,154-158H2,1-3H3,(H,171,206)(H,178,220)(H,179,207)(H,180,208)(H,181,209)(H,182,216)(H,183,217)(H,184,215)(H,185,210)(H,186,223)(H,187,221)(H,188,211)(H,189,222)(H,190,224)(H,191,226)(H,192,225)(H,193,212)(H,194,214)(H,195,219)(H,196,213)(H,197,218)(H,229,230)(H4,159,160,172)(H4,161,162,173)(H4,163,164,174)(H4,165,166,175)(H4,167,168,176)(H4,169,170,177)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196278
PNG
(CHEMBL3949729)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H223N47O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-140)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(143)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-141)114(196)172-95(29-10-14-54-142)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196254
PNG
(CHEMBL3954553)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C128H203N43O29S2/c1-68(2)57-89(161-116(193)96(65-174)168-120(197)100(132)69(3)4)109(186)167-95(64-173)115(192)163-90(59-71-34-41-77(175)42-35-71)110(187)158-85(30-18-54-150-127(141)142)107(184)166-94(63-172)114(191)152-70(5)101(178)145-49-13-10-26-88(122(199)200)160-117(194)97-66-201-202-67-98(170-113(190)93(62-74-33-40-75-21-6-7-22-76(75)58-74)162-106(183)82(27-15-51-147-124(135)136)153-102(179)80(131)23-14-50-146-123(133)134)118(195)164-91(60-72-36-43-78(176)44-37-72)111(188)156-83(28-16-52-148-125(137)138)103(180)154-81(24-8-11-47-129)105(182)159-87(25-9-12-48-130)121(198)171-56-20-32-99(171)119(196)165-92(61-73-38-45-79(177)46-39-73)112(189)157-84(29-17-53-149-126(139)140)104(181)155-86(108(185)169-97)31-19-55-151-128(143)144/h6-7,21-22,33-46,58,68-70,80-100,172-177H,8-20,23-32,47-57,59-67,129-132H2,1-5H3,(H,145,178)(H,152,191)(H,153,179)(H,154,180)(H,155,181)(H,156,188)(H,157,189)(H,158,187)(H,159,182)(H,160,194)(H,161,193)(H,162,183)(H,163,192)(H,164,195)(H,165,196)(H,166,184)(H,167,186)(H,168,197)(H,169,185)(H,170,190)(H,199,200)(H4,133,134,146)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)/t70-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196258
PNG
(CHEMBL3924080)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C146H228N46O31S2/c1-81(2)69-104(180-132(213)111(77-195)187-137(218)116(82(3)4)190-136(217)115-42-25-67-191(115)138(219)95(151)31-11-15-57-147)125(206)186-110(76-194)131(212)182-105(73-86-48-55-93(56-49-86)223-78-87-27-7-6-8-28-87)126(207)177-100(39-23-65-169-145(160)161)123(204)185-109(75-193)130(211)171-83(5)117(198)164-60-18-14-35-103(140(221)222)179-133(214)112-79-224-225-80-113(189-129(210)108(74-88-43-50-89-29-9-10-30-90(89)70-88)181-122(203)97(36-20-62-166-142(154)155)172-118(199)94(150)32-19-61-165-141(152)153)134(215)183-106(71-84-44-51-91(196)52-45-84)127(208)175-98(37-21-63-167-143(156)157)119(200)173-96(33-12-16-58-148)121(202)178-102(34-13-17-59-149)139(220)192-68-26-41-114(192)135(216)184-107(72-85-46-53-92(197)54-47-85)128(209)176-99(38-22-64-168-144(158)159)120(201)174-101(124(205)188-112)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,81-83,94-116,193-197H,11-26,31-42,57-69,71-80,147-151H2,1-5H3,(H,164,198)(H,171,211)(H,172,199)(H,173,200)(H,174,201)(H,175,208)(H,176,209)(H,177,207)(H,178,202)(H,179,214)(H,180,213)(H,181,203)(H,182,212)(H,183,215)(H,184,216)(H,185,204)(H,186,206)(H,187,218)(H,188,205)(H,189,210)(H,190,217)(H,221,222)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t83-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196244
PNG
(CHEMBL3896065)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H221N47O32S2/c1-75(2)64-97(173-125(207)104(72-189)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-188)124(206)175-98(66-78-39-46-84(47-40-78)186(217)218)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-187)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-219-220-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 109n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196243
PNG
(CHEMBL3923006)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C147H221N41O32S2/c1-86(2)75-108(177-134(208)114(82-189)184-132(206)112(78-87-38-48-94(49-39-87)121(195)93-24-4-3-5-25-93)182-138(212)118-36-21-67-187(118)140(214)100(152)27-8-12-57-148)129(203)183-115(83-190)135(209)178-109(77-88-41-50-96(191)51-42-88)123(197)164-66-70-219-72-74-220-73-71-218-69-56-120(194)163-60-15-11-31-107(142(216)217)176-136(210)116-84-221-222-85-117(186-133(207)113(81-91-40-47-92-23-6-7-26-95(92)76-91)179-127(201)102(32-17-62-166-144(155)156)170-122(196)99(151)28-16-61-165-143(153)154)137(211)180-110(79-89-43-52-97(192)53-44-89)130(204)173-103(33-18-63-167-145(157)158)124(198)171-101(29-9-13-58-149)126(200)175-106(30-10-14-59-150)141(215)188-68-22-37-119(188)139(213)181-111(80-90-45-54-98(193)55-46-90)131(205)174-104(34-19-64-168-146(159)160)125(199)172-105(128(202)185-116)35-20-65-169-147(161)162/h3-7,23-26,38-55,76,86,99-119,189-193H,8-22,27-37,56-75,77-85,148-152H2,1-2H3,(H,163,194)(H,164,197)(H,170,196)(H,171,198)(H,172,199)(H,173,204)(H,174,205)(H,175,200)(H,176,210)(H,177,208)(H,178,209)(H,179,201)(H,180,211)(H,181,213)(H,182,212)(H,183,203)(H,184,206)(H,185,202)(H,186,207)(H,216,217)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 112n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196264
PNG
(CHEMBL3983197)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C140H224N46O31S2/c1-76(2)65-98(174-126(208)105(73-189)181-130(212)110(77(3)4)184(6)133(215)109-38-24-64-186(109)131(213)89(145)27-9-13-53-141)119(201)180-104(72-188)125(207)176-99(67-79-40-47-85(190)48-41-79)120(202)171-94(35-21-61-163-139(154)155)117(199)179-103(71-187)124(206)165-78(5)111(193)158-56-16-12-31-97(134(216)217)173-127(209)106-74-218-219-75-107(183-123(205)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(198)91(32-18-58-160-136(148)149)166-112(194)88(144)28-17-57-159-135(146)147)128(210)177-100(68-80-42-49-86(191)50-43-80)121(203)169-92(33-19-59-161-137(150)151)113(195)167-90(29-10-14-54-142)115(197)172-96(30-11-15-55-143)132(214)185-63-23-37-108(185)129(211)178-101(69-81-44-51-87(192)52-45-81)122(204)170-93(34-20-60-162-138(152)153)114(196)168-95(118(200)182-106)36-22-62-164-140(156)157/h7-8,25-26,39-52,66,76-78,88-110,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,212)(H,182,200)(H,183,205)(H,216,217)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 127n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196274
PNG
(CHEMBL3912645)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)179-103(71-186)124(205)176-99(67-79-40-47-85(188)48-41-79)120(201)169-91(32-18-58-159-135(147)148)113(194)165-78(6)111(192)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-117(198)92(33-19-59-160-136(149)150)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)170-93(34-20-60-161-137(151)152)114(195)167-90(29-10-14-54-141)116(197)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)171-94(35-21-61-162-138(153)154)115(196)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,192)(H,165,194)(H,166,193)(H,167,195)(H,168,196)(H,169,201)(H,170,202)(H,171,203)(H,172,197)(H,173,207)(H,174,206)(H,175,198)(H,176,205)(H,177,208)(H,178,209)(H,179,200)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94?,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 137n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196277
PNG
(CHEMBL3963508)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C144H224N46O31S2/c1-78(2)65-102(178-130(213)109(75-193)185-134(217)113(79(3)4)188-137(221)144(71-87-27-8-9-28-88(87)72-144)189-116(199)93(149)29-10-14-54-145)123(206)184-108(74-192)129(212)180-103(67-81-41-48-89(194)49-42-81)124(207)175-98(37-22-62-167-142(158)159)121(204)183-107(73-191)128(211)169-80(5)114(197)162-57-17-13-33-101(136(219)220)177-131(214)110-76-222-223-77-111(187-127(210)106(70-84-40-47-85-25-6-7-26-86(85)66-84)179-120(203)95(34-19-59-164-139(152)153)170-115(198)92(148)30-18-58-163-138(150)151)132(215)181-104(68-82-43-50-90(195)51-44-82)125(208)173-96(35-20-60-165-140(154)155)117(200)171-94(31-11-15-55-146)119(202)176-100(32-12-16-56-147)135(218)190-64-24-39-112(190)133(216)182-105(69-83-45-52-91(196)53-46-83)126(209)174-97(36-21-61-166-141(156)157)118(201)172-99(122(205)186-110)38-23-63-168-143(160)161/h6-9,25-28,40-53,66,78-80,92-113,191-196H,10-24,29-39,54-65,67-77,145-149H2,1-5H3,(H,162,197)(H,169,211)(H,170,198)(H,171,200)(H,172,201)(H,173,208)(H,174,209)(H,175,207)(H,176,202)(H,177,214)(H,178,213)(H,179,203)(H,180,212)(H,181,215)(H,182,216)(H,183,204)(H,184,206)(H,185,217)(H,186,205)(H,187,210)(H,188,221)(H,189,199)(H,219,220)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t80-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 137n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196252
PNG
(CHEMBL3932032)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 151n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379100
PNG
(CHEMBL2012529)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C128H200N38O28S2/c1-71(2)60-92(156-116(185)98(68-168)162-120(189)103(72(3)4)164-119(188)101-34-20-58-165(101)121(190)84(133)24-7-11-49-129)111(180)161-97(67-167)115(184)157-93(62-73-36-43-80(169)44-37-73)106(175)143-52-14-10-28-91(123(192)193)155-104(173)79-66-102(172)85(29-16-57-148-128(142)194)149-107(176)88(31-18-55-146-126(138)139)152-113(182)95(64-75-40-47-82(171)48-41-75)160-118(187)100-33-21-59-166(100)122(191)90(27-9-13-51-131)154-109(178)86(26-8-12-50-130)151-108(177)89(32-19-56-147-127(140)141)153-112(181)94(63-74-38-45-81(170)46-39-74)159-117(186)99(70-196-195-69-79)163-114(183)96(65-76-35-42-77-22-5-6-23-78(77)61-76)158-110(179)87(30-17-54-145-125(136)137)150-105(174)83(132)25-15-53-144-124(134)135/h5-6,22-23,35-48,61,71-72,79,83-101,103,167-171H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,143,175)(H,149,176)(H,150,174)(H,151,177)(H,152,182)(H,153,181)(H,154,178)(H,155,173)(H,156,185)(H,157,184)(H,158,179)(H,159,186)(H,160,187)(H,161,180)(H,162,189)(H,163,183)(H,164,188)(H,192,193)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)(H3,142,148,194)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196271
PNG
(CHEMBL3933112)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C136H216N46O31S2/c1-73(2)106(180-126(208)105-36-21-61-181(105)128(210)86(141)25-7-11-51-137)127(209)177-100(69-184)121(203)162-75(4)108(190)175-101(70-185)122(204)172-95(64-76-38-45-82(186)46-39-76)116(198)168-91(33-19-59-159-135(150)151)114(196)176-99(68-183)120(202)161-74(3)107(189)154-54-14-10-29-94(130(212)213)170-123(205)102-71-214-215-72-103(179-119(201)98(67-79-37-44-80-23-5-6-24-81(80)63-79)171-113(195)88(30-16-56-156-132(144)145)163-109(191)85(140)26-15-55-155-131(142)143)124(206)173-96(65-77-40-47-83(187)48-41-77)117(199)166-89(31-17-57-157-133(146)147)110(192)164-87(27-8-12-52-138)112(194)169-93(28-9-13-53-139)129(211)182-62-22-35-104(182)125(207)174-97(66-78-42-49-84(188)50-43-78)118(200)167-90(32-18-58-158-134(148)149)111(193)165-92(115(197)178-102)34-20-60-160-136(152)153/h5-6,23-24,37-50,63,73-75,85-106,183-188H,7-22,25-36,51-62,64-72,137-141H2,1-4H3,(H,154,189)(H,161,202)(H,162,203)(H,163,191)(H,164,192)(H,165,193)(H,166,199)(H,167,200)(H,168,198)(H,169,194)(H,170,205)(H,171,195)(H,172,204)(H,173,206)(H,174,207)(H,175,190)(H,176,196)(H,177,209)(H,178,197)(H,179,201)(H,180,208)(H,212,213)(H4,142,143,155)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 171n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196265
PNG
(CHEMBL3894327)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C144H224N46O31S2/c1-78(2)65-102(178-130(212)109(75-193)185-135(217)114(79(3)4)188-134(216)113-71-87-27-8-9-28-88(87)72-190(113)136(218)93(149)29-10-14-54-145)123(205)184-108(74-192)129(211)180-103(67-81-41-48-89(194)49-42-81)124(206)175-98(37-22-62-167-143(158)159)121(203)183-107(73-191)128(210)169-80(5)115(197)162-57-17-13-33-101(138(220)221)177-131(213)110-76-222-223-77-111(187-127(209)106(70-84-40-47-85-25-6-7-26-86(85)66-84)179-120(202)95(34-19-59-164-140(152)153)170-116(198)92(148)30-18-58-163-139(150)151)132(214)181-104(68-82-43-50-90(195)51-44-82)125(207)173-96(35-20-60-165-141(154)155)117(199)171-94(31-11-15-55-146)119(201)176-100(32-12-16-56-147)137(219)189-64-24-39-112(189)133(215)182-105(69-83-45-52-91(196)53-46-83)126(208)174-97(36-21-61-166-142(156)157)118(200)172-99(122(204)186-110)38-23-63-168-144(160)161/h6-9,25-28,40-53,66,78-80,92-114,191-196H,10-24,29-39,54-65,67-77,145-149H2,1-5H3,(H,162,197)(H,169,210)(H,170,198)(H,171,199)(H,172,200)(H,173,207)(H,174,208)(H,175,206)(H,176,201)(H,177,213)(H,178,212)(H,179,202)(H,180,211)(H,181,214)(H,182,215)(H,183,203)(H,184,205)(H,185,217)(H,186,204)(H,187,209)(H,188,216)(H,220,221)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t80-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 222n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196272
PNG
(CHEMBL3942093)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C133H218N46O30S2/c1-71(2)61-92(168-119(200)98(68-182)174-124(205)103(72(3)4)177-123(204)102-38-23-59-178(102)125(206)83(138)27-9-13-49-134)113(194)173-97(67-181)118(199)159-74(6)105(186)160-85(32-18-54-153-129(141)142)111(192)172-96(66-180)117(198)158-73(5)104(185)151-52-16-12-31-91(127(208)209)167-120(201)99-69-210-211-70-100(176-116(197)95(65-77-39-44-78-25-7-8-26-79(78)62-77)169-110(191)86(33-19-55-154-130(143)144)161-106(187)82(137)28-17-53-152-128(139)140)121(202)170-93(63-75-40-45-80(183)46-41-75)114(195)164-87(34-20-56-155-131(145)146)107(188)162-84(29-10-14-50-135)109(190)166-90(30-11-15-51-136)126(207)179-60-24-37-101(179)122(203)171-94(64-76-42-47-81(184)48-43-76)115(196)165-88(35-21-57-156-132(147)148)108(189)163-89(112(193)175-99)36-22-58-157-133(149)150/h7-8,25-26,39-48,62,71-74,82-103,180-184H,9-24,27-38,49-61,63-70,134-138H2,1-6H3,(H,151,185)(H,158,198)(H,159,199)(H,160,186)(H,161,187)(H,162,188)(H,163,189)(H,164,195)(H,165,196)(H,166,190)(H,167,201)(H,168,200)(H,169,191)(H,170,202)(H,171,203)(H,172,192)(H,173,194)(H,174,205)(H,175,193)(H,176,197)(H,177,204)(H,208,209)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)/t73-,74-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196267
PNG
(CHEMBL3923084)
Show SMILES CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C139H221N45O31S2/c1-7-8-27-88(143)131(212)183-62-23-38-108(183)129(210)182-109(76(4)5)130(211)179-104(72-187)125(206)172-97(64-75(2)3)118(199)178-103(71-186)124(205)174-98(66-78-40-47-84(188)48-41-78)119(200)169-93(35-21-60-161-138(152)153)116(197)177-102(70-185)123(204)163-77(6)110(191)156-55-16-13-31-96(133(214)215)171-126(207)105-73-216-217-74-106(181-122(203)101(69-81-39-46-82-25-9-10-26-83(82)65-81)173-115(196)90(32-18-57-158-135(146)147)164-111(192)87(142)28-17-56-157-134(144)145)127(208)175-99(67-79-42-49-85(189)50-43-79)120(201)167-91(33-19-58-159-136(148)149)112(193)165-89(29-11-14-53-140)114(195)170-95(30-12-15-54-141)132(213)184-63-24-37-107(184)128(209)176-100(68-80-44-51-86(190)52-45-80)121(202)168-92(34-20-59-160-137(150)151)113(194)166-94(117(198)180-105)36-22-61-162-139(154)155/h9-10,25-26,39-52,65,75-77,87-109,185-190H,7-8,11-24,27-38,53-64,66-74,140-143H2,1-6H3,(H,156,191)(H,163,204)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,206)(H,173,196)(H,174,205)(H,175,208)(H,176,209)(H,177,197)(H,178,199)(H,179,211)(H,180,198)(H,181,203)(H,182,210)(H,214,215)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)/t77-,87-,88-,89-,90-,91-,92?,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 267n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196268
PNG
(CHEMBL3894964)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C136H215N45O31S2/c1-72(2)61-94(169-122(203)101(69-184)176-127(208)106(73(3)4)179-126(207)105-35-21-59-180(105)128(209)74(5)139)115(196)175-100(68-183)121(202)171-95(63-76-37-44-82(185)45-38-76)116(197)166-90(32-19-57-158-135(149)150)113(194)174-99(67-182)120(201)160-75(6)107(188)153-52-14-11-28-93(130(211)212)168-123(204)102-70-213-214-71-103(178-119(200)98(66-79-36-43-80-23-7-8-24-81(80)62-79)170-112(193)87(29-16-54-155-132(143)144)161-108(189)85(140)25-15-53-154-131(141)142)124(205)172-96(64-77-39-46-83(186)47-40-77)117(198)164-88(30-17-55-156-133(145)146)109(190)162-86(26-9-12-50-137)111(192)167-92(27-10-13-51-138)129(210)181-60-22-34-104(181)125(206)173-97(65-78-41-48-84(187)49-42-78)118(199)165-89(31-18-56-157-134(147)148)110(191)163-91(114(195)177-102)33-20-58-159-136(151)152/h7-8,23-24,36-49,62,72-75,85-106,182-187H,9-22,25-35,50-61,63-71,137-140H2,1-6H3,(H,153,188)(H,160,201)(H,161,189)(H,162,190)(H,163,191)(H,164,198)(H,165,199)(H,166,197)(H,167,192)(H,168,204)(H,169,203)(H,170,193)(H,171,202)(H,172,205)(H,173,206)(H,174,194)(H,175,196)(H,176,208)(H,177,195)(H,178,200)(H,179,207)(H,211,212)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 282n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50196260
PNG
(CHEMBL3914095)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C136H215N43O31S2/c1-73(2)62-95(167-123(201)102(70-182)174-128(206)107(74(3)4)177-127(205)106-36-22-60-178(106)129(207)87(141)26-9-13-51-137)117(195)173-101(69-181)122(200)169-96(64-77-38-45-83(183)46-39-77)116(194)159-76(6)109(187)172-100(68-180)121(199)158-75(5)108(186)152-54-16-12-30-94(131(209)210)166-124(202)103-71-211-212-72-104(176-120(198)99(67-80-37-44-81-24-7-8-25-82(81)63-80)168-114(192)89(31-18-56-154-133(144)145)160-110(188)86(140)27-17-55-153-132(142)143)125(203)170-97(65-78-40-47-84(184)48-41-78)118(196)163-90(32-19-57-155-134(146)147)111(189)161-88(28-10-14-52-138)113(191)165-93(29-11-15-53-139)130(208)179-61-23-35-105(179)126(204)171-98(66-79-42-49-85(185)50-43-79)119(197)164-91(33-20-58-156-135(148)149)112(190)162-92(115(193)175-103)34-21-59-157-136(150)151/h7-8,24-25,37-50,63,73-76,86-107,180-185H,9-23,26-36,51-62,64-72,137-141H2,1-6H3,(H,152,186)(H,158,199)(H,159,194)(H,160,188)(H,161,189)(H,162,190)(H,163,196)(H,164,197)(H,165,191)(H,166,202)(H,167,201)(H,168,192)(H,169,200)(H,170,203)(H,171,204)(H,172,187)(H,173,195)(H,174,206)(H,175,193)(H,176,198)(H,177,205)(H,209,210)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...


J Med Chem 59: 7512-24 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576
More data for this
Ligand-Target Pair
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