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Compile Data Set for Download or QSAR

Found 107 hits of ec50 data for polymerid = 50004570,50004571,9308   
Target
(Institution)
LigandTarget
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
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50225415
PNG
(CHEMBL237830 | N,N'-di-2-pyridinyl-1,4-benzenedime...)
Show SMILES C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1
Show InChI InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
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Article
PubMed
n/an/an/an/a 0.300n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells


J Med Chem 50: 5655-64 (2007)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102038
PNG
(CHEMBL2372996 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)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](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N31O20S2/c90-35-5-3-17-57-73(126)113-62(18-4-6-36-91)82(135)120-43-13-24-68(120)80(133)116-65(45-50-27-33-55(122)34-28-50)77(130)112-59(21-10-41-106-88(100)139)72(125)110-60(22-11-42-107-89(101)140)74(127)117-66(78(131)114-63(83(136)137)23-12-39-104-86(97)98)47-141-142-48-67(79(132)115-64(44-49-25-31-54(121)32-26-49)76(129)111-58(71(124)109-57)20-9-40-105-87(99)138)118-81(134)69(53-30-29-51-14-1-2-15-52(51)46-53)119-75(128)61(19-8-38-103-85(95)96)108-70(123)56(92)16-7-37-102-84(93)94/h1-2,14-15,25-34,46,56-69,121-122H,3-13,16-24,35-45,47-48,90-92H2,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,133)(H,117,127)(H,118,134)(H,119,128)(H,136,137)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H3,99,105,138)(H3,100,106,139)(H3,101,107,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102037
PNG
(CHEMBL2372993 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N33O18S2/c90-35-5-3-17-58-74(129)116-63(18-4-6-36-91)83(138)122-43-13-24-68(122)81(136)118-65(45-50-27-33-55(124)34-28-50)78(133)115-59(20-9-39-106-86(98)99)73(128)113-61(23-12-42-109-89(103)140)75(130)119-66(79(134)110-57(70(93)125)19-8-38-105-85(96)97)47-141-142-48-67(80(135)117-64(44-49-25-31-54(123)32-26-49)77(132)114-60(72(127)112-58)22-11-41-108-88(102)139)120-82(137)69(53-30-29-51-14-1-2-15-52(51)46-53)121-76(131)62(21-10-40-107-87(100)101)111-71(126)56(92)16-7-37-104-84(94)95/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,125)(H,110,134)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,135)(H,118,136)(H,119,130)(H,120,137)(H,121,131)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,139)(H3,103,109,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102036
PNG
(CHEMBL2372985 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-57-73(130)117-62(22-11-41-110-89(103)142)82(139)123-42-12-23-67(123)80(137)119-64(44-49-26-32-54(125)33-27-49)77(134)116-58(18-7-37-106-85(97)98)72(129)114-60(21-10-40-109-88(102)141)74(131)120-65(78(135)111-56(69(92)126)17-6-36-105-84(95)96)46-143-144-47-66(79(136)118-63(43-48-24-30-53(124)31-25-48)76(133)115-59(71(128)113-57)20-9-39-108-87(101)140)121-81(138)68(52-29-28-50-13-1-2-14-51(50)45-52)122-75(132)61(19-8-38-107-86(99)100)112-70(127)55(91)15-5-35-104-83(93)94/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,140)(H3,102,109,141)(H3,103,110,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102046
PNG
(CHEMBL2372989 | Derivative of T140 peptide)
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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-57-73(130)117-62(22-11-41-110-89(103)142)82(139)123-42-12-23-67(123)80(137)119-64(44-49-26-32-54(125)33-27-49)77(134)116-59(20-9-39-108-87(101)140)72(129)114-60(21-10-40-109-88(102)141)74(131)120-65(78(135)111-56(69(92)126)17-6-36-105-84(95)96)46-143-144-47-66(79(136)118-63(43-48-24-30-53(124)31-25-48)76(133)115-58(71(128)113-57)18-7-37-106-85(97)98)121-81(138)68(52-29-28-50-13-1-2-14-51(50)45-52)122-75(132)61(19-8-38-107-86(99)100)112-70(127)55(91)15-5-35-104-83(93)94/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,140)(H3,102,109,141)(H3,103,110,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 2.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102048
PNG
(CHEMBL2372999 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-58-74(128)115-63(18-4-6-36-91)83(137)121-43-13-24-68(121)81(135)117-65(45-50-27-33-55(123)34-28-50)78(132)114-59(20-9-38-104-85(96)97)73(127)112-61(23-12-42-108-89(102)140)75(129)118-66(79(133)109-57(70(93)124)19-8-37-103-84(94)95)47-141-142-48-67(80(134)116-64(44-49-25-31-54(122)32-26-49)77(131)113-60(72(126)111-58)22-11-41-107-88(101)139)119-82(136)69(53-30-29-51-14-1-2-15-52(51)46-53)120-76(130)62(21-10-39-105-86(98)99)110-71(125)56(92)16-7-40-106-87(100)138/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,124)(H,109,133)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)(H3,102,108,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 2.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403806
PNG
(CHEMBL2370132 | TC-14003)
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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)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/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-41-108-89(102)140)73(127)112-62(22-11-42-109-90(103)141)76(130)120-68(80(134)116-64(84(138)139)23-12-40-107-88(100)101)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-39-106-87(98)99)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-38-105-86(96)97)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102041
PNG
(CHEMBL2372990 | Derivative of T140 peptide)
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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N33O20S2/c90-34-4-3-16-56-72(128)115-61(21-10-41-109-89(102)142)81(137)122-42-12-23-67(122)79(135)118-64(44-49-26-32-54(124)33-27-49)76(132)114-58(19-8-39-107-87(100)140)71(127)112-59(20-9-40-108-88(101)141)73(129)119-65(77(133)116-62(82(138)139)22-11-38-106-86(98)99)46-143-144-47-66(78(134)117-63(43-48-24-30-53(123)31-25-48)75(131)113-57(70(126)111-56)17-6-36-104-84(94)95)120-80(136)68(52-29-28-50-13-1-2-14-51(50)45-52)121-74(130)60(18-7-37-105-85(96)97)110-69(125)55(91)15-5-35-103-83(92)93/h1-2,13-14,24-33,45,55-68,123-124H,3-12,15-23,34-44,46-47,90-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,140)(H3,101,108,141)(H3,102,109,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403816
PNG
(CHEMBL2370136)
Show SMILES NCCCC[C@H]1NC(=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](CSSC[C@H](NC(=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]2CCCN2C1=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/C90H140N34O19S2/c91-34-4-3-16-62-82(139)124-42-12-23-69(124)81(138)121-65(45-50-27-32-55(126)33-28-50)77(134)116-59(19-8-38-108-87(99)100)72(129)114-61(21-10-41-111-90(104)143)75(132)122-67(79(136)118-63(83(140)141)22-11-39-109-88(101)102)47-144-145-48-68(80(137)120-64(44-49-25-30-54(125)31-26-49)76(133)115-58(18-7-37-107-86(97)98)71(128)113-60(73(130)117-62)20-9-40-110-89(103)142)123-78(135)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-74(131)57(17-6-36-106-85(95)96)112-70(127)56(92)15-5-35-105-84(93)94/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,131)(H,120,137)(H,121,138)(H,122,132)(H,123,135)(H,140,141)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,142)(H3,104,111,143)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102040
PNG
(CHEMBL2372994 | T140)
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](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-56-72(129)116-61(21-10-41-110-89(103)142)81(138)123-42-12-23-67(123)79(136)119-64(44-49-26-32-54(125)33-27-49)76(133)115-58(18-7-37-106-85(96)97)71(128)113-59(20-9-40-109-88(102)141)73(130)120-65(77(134)117-62(82(139)140)22-11-39-108-87(100)101)46-143-144-47-66(78(135)118-63(43-48-24-30-53(124)31-25-48)75(132)114-57(70(127)112-56)17-6-36-105-84(94)95)121-80(137)68(52-29-28-50-13-1-2-14-51(50)45-52)122-74(131)60(19-8-38-107-86(98)99)111-69(126)55(91)15-5-35-104-83(92)93/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,134)(H,118,135)(H,119,136)(H,120,130)(H,121,137)(H,122,131)(H,139,140)(H4,92,93,104)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50096735
PNG
(CHEMBL2372983 | Compound T140)
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](NC(=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](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N33O18S2/c90-35-5-3-17-57-73(128)115-62(18-4-6-36-91)82(137)122-43-13-24-68(122)80(135)118-65(45-50-27-33-55(124)34-28-50)77(132)114-59(20-9-39-106-86(97)98)72(127)112-60(22-11-42-109-89(103)140)74(129)119-66(78(133)116-63(83(138)139)23-12-41-108-88(101)102)47-141-142-48-67(79(134)117-64(44-49-25-31-54(123)32-26-49)76(131)113-58(71(126)111-57)19-8-38-105-85(95)96)120-81(136)69(53-30-29-51-14-1-2-15-52(51)46-53)121-75(130)61(21-10-40-107-87(99)100)110-70(125)56(92)16-7-37-104-84(93)94/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403813
PNG
(CHEMBL2370127 | TC-14005)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)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/C84H137N33O17S2/c1-46-65(119)106-54(20-9-35-100-80(90)91)67(121)108-53(18-4-6-32-85)69(123)111-58(19-5-7-33-86)77(131)117-40-14-25-64(117)76(130)114-60(42-47-27-30-51(118)31-28-47)72(126)110-56(22-11-37-102-82(94)95)68(122)109-57(23-12-39-104-84(98)134)71(125)115-63(75(129)112-59(78(132)133)24-13-38-103-83(96)97)45-136-135-44-62(74(128)105-46)116-73(127)61(43-48-26-29-49-15-2-3-16-50(49)41-48)113-70(124)55(21-10-36-101-81(92)93)107-66(120)52(87)17-8-34-99-79(88)89/h2-3,15-16,26-31,41,46,52-64,118H,4-14,17-25,32-40,42-45,85-87H2,1H3,(H,105,128)(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,111,123)(H,112,129)(H,113,124)(H,114,130)(H,115,125)(H,116,127)(H,132,133)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,134)/t46-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327300
PNG
(CHEMBL1256528 | NA)
Show SMILES NC(N)=NCCCC(NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCN2CCC(CC2)NC(=O)C(=O)Nc2ccc(Cl)cc2)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)N1)C(N)=O
Show InChI InChI=1S/C118H171ClFN39O23S2/c119-73-34-38-75(39-35-73)143-109(178)110(179)144-76-46-59-158(60-47-76)57-6-5-49-135-94(163)45-44-93(162)134-48-4-3-17-86-111(180)159-58-14-25-92(159)108(177)155-88(63-68-29-42-78(161)43-30-68)104(173)151-81(20-9-52-138-114(126)127)98(167)149-85(24-13-56-142-118(133)182)102(171)156-90(106(175)145-79(95(121)164)18-7-50-136-112(122)123)65-183-184-66-91(107(176)154-87(62-67-27-40-77(160)41-28-67)103(172)150-82(23-12-55-141-117(132)181)99(168)147-83(100(169)152-86)21-10-53-139-115(128)129)157-105(174)89(64-69-26-31-70-15-1-2-16-72(70)61-69)153-101(170)84(22-11-54-140-116(130)131)148-97(166)80(19-8-51-137-113(124)125)146-96(165)71-32-36-74(120)37-33-71/h1-2,15-16,26-43,61,76,79-92,160-161H,3-14,17-25,44-60,62-66H2,(H2,121,164)(H,134,162)(H,135,163)(H,143,178)(H,144,179)(H,145,175)(H,146,165)(H,147,168)(H,148,166)(H,149,167)(H,150,172)(H,151,173)(H,152,169)(H,153,170)(H,154,176)(H,155,177)(H,156,171)(H,157,174)(H4,122,123,136)(H4,124,125,137)(H4,126,127,138)(H4,128,129,139)(H4,130,131,140)(H3,132,141,181)(H3,133,142,182)/t79?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92-/m0/s1
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n/an/an/an/a 4.40n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102032
PNG
(CHEMBL2373001 | Derivative of T140 peptide)
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](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N35O18S2/c90-34-4-3-16-57-73(131)118-62(22-11-41-111-89(104)142)82(140)124-42-12-23-67(124)80(138)120-64(44-49-26-32-54(126)33-27-49)77(135)117-59(19-8-38-108-86(99)100)72(130)115-60(21-10-40-110-88(103)141)74(132)121-65(78(136)112-56(69(92)127)17-6-36-106-84(95)96)46-143-144-47-66(79(137)119-63(43-48-24-30-53(125)31-25-48)76(134)116-58(71(129)114-57)18-7-37-107-85(97)98)122-81(139)68(52-29-28-50-13-1-2-14-51(50)45-52)123-75(133)61(20-9-39-109-87(101)102)113-70(128)55(91)15-5-35-105-83(93)94/h1-2,13-14,24-33,45,55-68,125-126H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,127)(H,112,136)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,139)(H,123,133)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,141)(H3,104,111,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 4.60n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583 | NA)
Show SMILES NC(N)=NCCC[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](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(CC2)NC(=O)C(=O)Nc2ccc(Cl)cc2)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)N1)C(N)=O
Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1
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n/an/an/an/a 5.90n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102045
PNG
(CHEMBL2373003 | Derivative of T140 peptide)
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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-58-74(128)115-63(18-4-6-36-91)83(137)121-43-13-24-68(121)81(135)117-65(45-50-27-33-55(123)34-28-50)78(132)114-60(22-11-41-107-88(101)139)73(127)112-61(23-12-42-108-89(102)140)75(129)118-66(79(133)109-57(70(93)124)19-8-37-103-84(94)95)47-141-142-48-67(80(134)116-64(44-49-25-31-54(122)32-26-49)77(131)113-59(72(126)111-58)20-9-38-104-85(96)97)119-82(136)69(53-30-29-51-14-1-2-15-52(51)46-53)120-76(130)62(21-10-39-105-86(98)99)110-71(125)56(92)16-7-40-106-87(100)138/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,124)(H,109,133)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)(H3,102,108,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 6.60n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102034
PNG
(CHEMBL2372995 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-58-74(128)115-63(18-4-6-36-91)83(137)121-43-13-24-68(121)81(135)117-65(45-50-27-33-55(123)34-28-50)78(132)114-60(22-11-41-107-88(101)139)73(127)112-61(23-12-42-108-89(102)140)75(129)118-66(79(133)109-57(70(93)124)19-8-38-104-85(96)97)47-141-142-48-67(80(134)116-64(44-49-25-31-54(122)32-26-49)77(131)113-59(72(126)111-58)21-10-40-106-87(100)138)119-82(136)69(53-30-29-51-14-1-2-15-52(51)46-53)120-76(130)62(20-9-39-105-86(98)99)110-71(125)56(92)16-7-37-103-84(94)95/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,124)(H,109,133)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)(H3,102,108,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 6.80n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583 | NA)
Show SMILES NC(N)=NCCC[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](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(CC2)NC(=O)C(=O)Nc2ccc(Cl)cc2)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)N1)C(N)=O
Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1
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n/an/an/an/a 7.10n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102031
PNG
(CHEMBL2372986 | Derivative of T140 peptide)
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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)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](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N31O20S2/c90-35-5-3-17-57-73(126)113-62(18-4-6-36-91)82(135)120-43-13-24-68(120)80(133)116-65(45-50-27-33-55(122)34-28-50)77(130)112-59(21-10-41-106-88(100)139)72(125)110-60(22-11-42-107-89(101)140)74(127)117-66(78(131)114-63(83(136)137)23-12-39-104-86(97)98)47-141-142-48-67(79(132)115-64(44-49-25-31-54(121)32-26-49)76(129)111-58(71(124)109-57)19-8-37-102-84(93)94)118-81(134)69(53-30-29-51-14-1-2-15-52(51)46-53)119-75(128)61(20-9-38-103-85(95)96)108-70(123)56(92)16-7-40-105-87(99)138/h1-2,14-15,25-34,46,56-69,121-122H,3-13,16-24,35-45,47-48,90-92H2,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,133)(H,117,127)(H,118,134)(H,119,128)(H,136,137)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H3,99,105,138)(H3,100,106,139)(H3,101,107,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 7.80n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 7.90n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403809
PNG
(CHEMBL2370104)
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](NC(=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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C88H140N34O18S2/c89-33-5-3-17-56-72(128)115-61(18-4-6-34-90)81(137)122-41-13-24-68(122)80(136)119-64(43-49-27-31-52(124)32-28-49)76(132)114-59(21-10-38-106-86(98)99)71(127)112-60(22-11-40-108-88(102)140)74(130)120-66(78(134)116-62(82(138)139)23-12-39-107-87(100)101)46-141-142-47-67(79(135)117-63(42-48-25-29-51(123)30-26-48)75(131)113-58(70(126)111-56)20-9-37-105-85(96)97)121-77(133)65(44-50-45-109-55-16-2-1-14-53(50)55)118-73(129)57(19-8-36-104-84(94)95)110-69(125)54(91)15-7-35-103-83(92)93/h1-2,14,16,25-32,45,54,56-68,109,123-124H,3-13,15,17-24,33-44,46-47,89-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)/t54-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 8.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102043
PNG
(CHEMBL2373005 | Derivative of T140 peptide)
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](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N33O20S2/c90-34-4-3-16-56-72(128)115-61(21-10-41-109-89(102)142)81(137)122-42-12-23-67(122)79(135)118-64(44-49-26-32-54(124)33-27-49)76(132)114-58(18-7-36-104-84(94)95)71(127)112-59(20-9-40-108-88(101)141)73(129)119-65(77(133)116-62(82(138)139)22-11-38-106-86(98)99)46-143-144-47-66(78(134)117-63(43-48-24-30-53(123)31-25-48)75(131)113-57(70(126)111-56)17-6-35-103-83(92)93)120-80(136)68(52-29-28-50-13-1-2-14-51(50)45-52)121-74(130)60(19-8-37-105-85(96)97)110-69(125)55(91)15-5-39-107-87(100)140/h1-2,13-14,24-33,45,55-68,123-124H,3-12,15-23,34-44,46-47,90-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,140)(H3,101,108,141)(H3,102,109,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 8.90n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403814
PNG
(CHEMBL3038227)
Show SMILES CC(N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@H](NC(=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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C87H134N30O18S2/c1-48(90)69(120)105-57(18-8-36-100-83(91)92)73(124)112-65(45-51-24-29-52-14-2-3-15-53(52)42-51)77(128)116-67-47-137-136-46-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)115-74(125)60(21-11-40-104-87(99)135)107-71(122)59(20-10-38-102-85(95)96)109-76(127)64(44-50-27-32-55(119)33-28-50)114-80(131)68-23-13-41-117(68)81(132)61(17-5-7-35-89)110-72(123)56(16-4-6-34-88)106-70(121)58(19-9-37-101-84(93)94)108-75(126)63(113-79(67)130)43-49-25-30-54(118)31-26-49/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,120)(H,106,121)(H,107,122)(H,108,126)(H,109,127)(H,110,123)(H,111,129)(H,112,124)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48?,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 9.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403811
PNG
(CHEMBL2370125 | TC-14001)
Show SMILES C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@H](NC(=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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C87H134N30O18S2/c1-48(105-70(121)56(90)16-8-36-100-83(91)92)69(120)112-65(45-51-24-29-52-14-2-3-15-53(52)42-51)77(128)116-67-47-137-136-46-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)115-74(125)60(21-11-40-104-87(99)135)107-72(123)59(20-10-38-102-85(95)96)109-76(127)64(44-50-27-32-55(119)33-28-50)114-80(131)68-23-13-41-117(68)81(132)61(18-5-7-35-89)110-73(124)57(17-4-6-34-88)106-71(122)58(19-9-37-101-84(93)94)108-75(126)63(113-79(67)130)43-49-25-30-54(118)31-26-49/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,121)(H,106,122)(H,107,123)(H,108,126)(H,109,127)(H,110,124)(H,111,129)(H,112,120)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403808
PNG
(CHEMBL2370124 | TC-14006)
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](NC(=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](CCCNC(N)=O)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/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-40-107-88(100)101)73(127)112-62(22-11-41-108-89(102)140)76(130)120-68(80(134)116-64(84(138)139)23-12-42-109-90(103)141)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-39-106-87(98)99)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-38-105-86(96)97)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403805
PNG
(CHEMBL2370140)
Show SMILES C[C@H]1NC(=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](NC(=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]2CCCN2C1=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/C87H134N32O18S2/c1-47-80(134)119-40-12-22-67(119)79(133)116-63(43-49-26-31-54(121)32-27-49)75(129)112-59(19-9-37-104-85(96)97)71(125)110-60(20-10-39-106-87(100)137)73(127)117-65(77(131)113-61(81(135)136)21-11-38-105-86(98)99)45-138-139-46-66(78(132)115-62(42-48-24-29-53(120)30-25-48)74(128)111-58(18-8-36-103-84(94)95)70(124)109-56(69(123)107-47)16-4-5-33-88)118-76(130)64(44-50-23-28-51-13-2-3-14-52(51)41-50)114-72(126)57(17-7-35-102-83(92)93)108-68(122)55(89)15-6-34-101-82(90)91/h2-3,13-14,23-32,41,47,55-67,120-121H,4-12,15-22,33-40,42-46,88-89H2,1H3,(H,107,123)(H,108,122)(H,109,124)(H,110,125)(H,111,128)(H,112,129)(H,113,131)(H,114,126)(H,115,132)(H,116,133)(H,117,127)(H,118,130)(H,135,136)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,137)/t47-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403800
PNG
(CHEMBL2370135 | TC-14004)
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](NC(=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](CCCNC(N)=O)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/C90H140N34O19S2/c91-34-4-3-16-57-73(130)117-62(21-10-41-111-90(104)143)82(139)124-42-12-23-69(124)81(138)121-65(45-50-27-32-55(126)33-28-50)77(134)116-60(19-8-38-108-87(99)100)72(129)114-61(20-9-40-110-89(103)142)75(132)122-67(79(136)118-63(83(140)141)22-11-39-109-88(101)102)47-144-145-48-68(80(137)120-64(44-49-25-30-54(125)31-26-49)76(133)115-59(71(128)113-57)18-7-37-107-86(97)98)123-78(135)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-74(131)58(17-6-36-106-85(95)96)112-70(127)56(92)15-5-35-105-84(93)94/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,131)(H,120,137)(H,121,138)(H,122,132)(H,123,135)(H,140,141)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,142)(H3,104,111,143)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403815
PNG
(CHEMBL2370133)
Show SMILES C[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](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/C87H135N31O17S2/c1-48-69(121)116-66(78(130)112-62(82(134)135)22-12-40-105-87(99)100)46-136-137-47-67(117-77(129)65(45-51-24-29-52-14-2-3-15-53(52)42-51)113-74(126)59(20-10-38-103-85(95)96)107-70(122)56(90)16-8-36-101-83(91)92)79(131)114-63(43-49-25-30-54(119)31-26-49)75(127)110-60(21-11-39-104-86(97)98)72(124)108-57(17-4-6-34-88)73(125)111-61(18-5-7-35-89)81(133)118-41-13-23-68(118)80(132)115-64(44-50-27-32-55(120)33-28-50)76(128)109-58(71(123)106-48)19-9-37-102-84(93)94/h2-3,14-15,24-33,42,48,56-68,119-120H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,106,123)(H,107,122)(H,108,124)(H,109,128)(H,110,127)(H,111,125)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,121)(H,117,129)(H,134,135)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403799
PNG
(CHEMBL2370105)
Show SMILES C[C@@H]1NC(=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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)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/C88H139N33O18S2/c1-48-69(124)117-64(43-49-25-30-54(122)31-26-49)77(132)114-61(21-11-39-106-86(98)99)74(129)113-62(22-12-41-108-88(102)139)76(131)120-67(80(135)116-63(82(137)138)23-13-40-107-87(100)101)46-140-141-47-68(121-79(134)66(45-51-24-29-52-14-2-3-15-53(52)42-51)118-75(130)59(19-9-37-104-84(94)95)110-70(125)56(91)16-8-36-103-83(92)93)81(136)119-65(44-50-27-32-55(123)33-28-50)78(133)115-60(20-10-38-105-85(96)97)73(128)112-58(18-5-7-35-90)72(127)111-57(71(126)109-48)17-4-6-34-89/h2-3,14-15,24-33,42,48,56-68,122-123H,4-13,16-23,34-41,43-47,89-91H2,1H3,(H,109,126)(H,110,125)(H,111,127)(H,112,128)(H,113,129)(H,114,132)(H,115,133)(H,116,135)(H,117,124)(H,118,130)(H,119,136)(H,120,131)(H,121,134)(H,137,138)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,139)/t48-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403818
PNG
(CHEMBL2370106)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=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/C87H134N32O18S2/c1-47-68(122)112-60(16-4-5-33-88)80(134)119-40-12-22-67(119)79(133)116-63(43-49-26-31-54(121)32-27-49)75(129)111-58(19-9-37-104-85(96)97)71(125)109-59(20-10-39-106-87(100)137)73(127)117-65(77(131)113-61(81(135)136)21-11-38-105-86(98)99)45-138-139-46-66(78(132)115-62(42-48-24-29-53(120)30-25-48)74(128)110-56(70(124)107-47)17-7-35-102-83(92)93)118-76(130)64(44-50-23-28-51-13-2-3-14-52(51)41-50)114-72(126)57(18-8-36-103-84(94)95)108-69(123)55(89)15-6-34-101-82(90)91/h2-3,13-14,23-32,41,47,55-67,120-121H,4-12,15-22,33-40,42-46,88-89H2,1H3,(H,107,124)(H,108,123)(H,109,125)(H,110,128)(H,111,129)(H,112,122)(H,113,131)(H,114,126)(H,115,132)(H,116,133)(H,117,127)(H,118,130)(H,135,136)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,137)/t47-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403807
PNG
(CHEMBL2370130)
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](NC(=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)CCCNC(N)=O
Show InChI InChI=1S/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-39-106-87(98)99)73(127)112-62(22-11-42-109-90(103)141)76(130)120-68(80(134)116-64(84(138)139)23-12-40-107-88(100)101)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-38-105-86(96)97)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-37-104-85(94)95)110-71(125)57(93)16-7-41-108-89(102)140/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327301
PNG
(CHEMBL1256529 | NA)
Show SMILES NC(N)=NCCC[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](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCCCN2CCC(CC2)NC(=O)C(=O)Nc2ccc(Cl)cc2)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)N1)C(N)=O
Show InChI InChI=1S/C120H175ClFN39O23S2/c121-75-36-40-77(41-37-75)145-111(180)112(181)146-78-48-61-160(62-49-78)59-8-2-1-6-50-136-95(164)46-47-96(165)137-51-7-5-19-88-113(182)161-60-16-27-94(161)110(179)157-90(65-70-31-44-80(163)45-32-70)106(175)153-83(22-11-54-140-116(128)129)100(169)151-87(26-15-58-144-120(135)184)104(173)158-92(108(177)147-81(97(123)166)20-9-52-138-114(124)125)67-185-186-68-93(109(178)156-89(64-69-29-42-79(162)43-30-69)105(174)152-84(25-14-57-143-119(134)183)101(170)149-85(102(171)154-88)23-12-55-141-117(130)131)159-107(176)91(66-71-28-33-72-17-3-4-18-74(72)63-71)155-103(172)86(24-13-56-142-118(132)133)150-99(168)82(21-10-53-139-115(126)127)148-98(167)73-34-38-76(122)39-35-73/h3-4,17-18,28-45,63,78,81-94,162-163H,1-2,5-16,19-27,46-62,64-68H2,(H2,123,166)(H,136,164)(H,137,165)(H,145,180)(H,146,181)(H,147,177)(H,148,167)(H,149,170)(H,150,168)(H,151,169)(H,152,174)(H,153,175)(H,154,171)(H,155,172)(H,156,178)(H,157,179)(H,158,173)(H,159,176)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H3,134,143,183)(H3,135,144,184)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102042
PNG
(CHEMBL2373000 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N31O20S2/c90-35-5-3-17-57-73(126)113-62(18-4-6-36-91)82(135)120-43-13-24-68(120)80(133)116-65(45-50-27-33-55(122)34-28-50)77(130)112-58(19-8-37-102-84(93)94)72(125)110-60(22-11-42-107-89(101)140)74(127)117-66(78(131)114-63(83(136)137)23-12-39-104-86(97)98)47-141-142-48-67(79(132)115-64(44-49-25-31-54(121)32-26-49)76(129)111-59(71(124)109-57)21-10-41-106-88(100)139)118-81(134)69(53-30-29-51-14-1-2-15-52(51)46-53)119-75(128)61(20-9-38-103-85(95)96)108-70(123)56(92)16-7-40-105-87(99)138/h1-2,14-15,25-34,46,56-69,121-122H,3-13,16-24,35-45,47-48,90-92H2,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,133)(H,117,127)(H,118,134)(H,119,128)(H,136,137)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H3,99,105,138)(H3,100,106,139)(H3,101,107,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 36n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102044
PNG
(CHEMBL2373002 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-57-73(127)114-62(18-4-6-36-91)82(136)121-43-13-24-68(121)80(134)117-65(45-50-27-33-55(123)34-28-50)77(131)113-58(19-8-38-104-85(95)96)72(126)111-60(22-11-42-108-89(102)140)74(128)118-66(78(132)115-63(83(137)138)23-12-40-106-87(99)100)47-141-142-48-67(79(133)116-64(44-49-25-31-54(122)32-26-49)76(130)112-59(71(125)110-57)21-10-41-107-88(101)139)119-81(135)69(53-30-29-51-14-1-2-15-52(51)46-53)120-75(129)61(20-9-39-105-86(97)98)109-70(124)56(92)16-7-37-103-84(93)94/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H,109,124)(H,110,125)(H,111,126)(H,112,130)(H,113,131)(H,114,127)(H,115,132)(H,116,133)(H,117,134)(H,118,128)(H,119,135)(H,120,129)(H,137,138)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,139)(H3,102,108,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 37n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102047
PNG
(CHEMBL2373004 | Derivative of T140 peptide)
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](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-57-73(130)117-62(22-11-41-110-89(103)142)82(139)123-42-12-23-67(123)80(137)119-64(44-49-26-32-54(125)33-27-49)77(134)116-59(19-8-37-106-85(97)98)72(129)114-60(21-10-40-109-88(102)141)74(131)120-65(78(135)111-56(69(92)126)17-6-35-104-83(93)94)46-143-144-47-66(79(136)118-63(43-48-24-30-53(124)31-25-48)76(133)115-58(71(128)113-57)18-7-36-105-84(95)96)121-81(138)68(52-29-28-50-13-1-2-14-51(50)45-52)122-75(132)61(20-9-38-107-86(99)100)112-70(127)55(91)15-5-39-108-87(101)140/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,140)(H3,102,109,141)(H3,103,110,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 40n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403801
PNG
(CHEMBL2370139)
Show SMILES C[C@@H]1NC(=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](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)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/C84H137N33O17S2/c1-46-65(119)106-54(20-9-35-100-80(90)91)67(121)109-57(23-12-39-104-84(98)134)71(125)115-62(74(128)112-59(78(132)133)24-13-38-103-83(96)97)44-135-136-45-63(116-73(127)61(43-48-26-29-49-15-2-3-16-50(49)41-48)113-70(124)55(21-10-36-101-81(92)93)107-66(120)52(87)17-8-34-99-79(88)89)75(129)114-60(42-47-27-30-51(118)31-28-47)72(126)110-56(22-11-37-102-82(94)95)68(122)108-53(18-4-6-32-85)69(123)111-58(19-5-7-33-86)77(131)117-40-14-25-64(117)76(130)105-46/h2-3,15-16,26-31,41,46,52-64,118H,4-14,17-25,32-40,42-45,85-87H2,1H3,(H,105,130)(H,106,119)(H,107,120)(H,108,122)(H,109,121)(H,110,126)(H,111,123)(H,112,128)(H,113,124)(H,114,129)(H,115,125)(H,116,127)(H,132,133)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,134)/t46-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-/m0/s1
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n/an/an/an/a 47n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 48n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403803
PNG
(CHEMBL2370109)
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](NC(=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](CCCNC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(20-9-39-106-87(98)99)73(127)112-62(22-11-42-109-90(103)141)76(130)120-68(80(134)116-64(84(138)139)23-12-40-107-88(100)101)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)19-8-38-105-86(96)97)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(21-10-41-108-89(102)140)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/an/an/a 56n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102035
PNG
(CHEMBL2372997 | Derivative of T140 peptide)
Show SMILES NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=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](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N33O20S2/c90-34-4-3-16-56-72(128)115-61(21-10-41-109-89(102)142)81(137)122-42-12-23-67(122)79(135)118-64(44-49-26-32-54(124)33-27-49)76(132)114-57(17-6-36-104-84(94)95)71(127)112-59(20-9-40-108-88(101)141)73(129)119-65(77(133)116-62(82(138)139)22-11-38-106-86(98)99)46-143-144-47-66(78(134)117-63(43-48-24-30-53(123)31-25-48)75(131)113-58(70(126)111-56)19-8-39-107-87(100)140)120-80(136)68(52-29-28-50-13-1-2-14-51(50)45-52)121-74(130)60(18-7-37-105-85(96)97)110-69(125)55(91)15-5-35-103-83(92)93/h1-2,13-14,24-33,45,55-68,123-124H,3-12,15-23,34-44,46-47,90-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,140)(H3,101,108,141)(H3,102,109,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/an/an/a 68n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50155310
PNG
(CHEMBL3779982)
Show SMILES C(CNCc1ccc(CNc2nc(NC3CCNCC3)c3ccccc3n2)cc1)CNC1CCCCC1
Show InChI InChI=1S/C15H24N2O2/c1-10(18)14-7-4-8-17(14)15(19)13-9-11-5-2-3-6-12(11)16-13/h11-14,16H,2-9H2,1H3/t11-,12-,13-,14-/m0/s1
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n/an/an/an/a 68n/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membrane


Eur J Med Chem 114: 65-78 (2016)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102039
PNG
(CHEMBL2372998 | Derivative of T140 peptide)
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](NC(=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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
Show InChI InChI=1S/C89H140N34O17S2/c90-35-5-3-17-58-74(130)117-63(18-4-6-36-91)83(139)123-43-13-24-68(123)81(137)119-65(45-50-27-33-55(125)34-28-50)78(134)116-60(21-10-40-108-87(100)101)73(129)114-61(23-12-42-110-89(104)140)75(131)120-66(79(135)111-57(70(93)126)19-8-38-106-85(96)97)47-141-142-48-67(80(136)118-64(44-49-25-31-54(124)32-26-49)77(133)115-59(72(128)113-58)20-9-39-107-86(98)99)121-82(138)69(53-30-29-51-14-1-2-15-52(51)46-53)122-76(132)62(22-11-41-109-88(102)103)112-71(127)56(92)16-7-37-105-84(94)95/h1-2,14-15,25-34,46,56-69,124-125H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H3,104,110,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/an/an/a 72n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50145605
PNG
(4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofura...)
Show SMILES Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
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n/an/an/an/a 88n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay


Bioorg Med Chem Lett 11: 1897-902 (2001)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398994
PNG
(CHEMBL2180084)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)C2(CCN(CC2)C(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C37H47N11O6/c38-35(39)42-15-3-6-27-32(52)45-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(51)43-21-30(50)44-29(19-22-8-11-26(49)12-9-22)33(53)47-37(34(54)46-27)13-16-48(17-14-37)36(40)41/h1-2,4-5,7-12,18,27-29,49H,3,6,13-17,19-21H2,(H3,40,41)(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H4,38,39,42)/t27-,28-,29+/m0/s1
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n/an/an/an/a 257n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398994
PNG
(CHEMBL2180084)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)C2(CCN(CC2)C(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C37H47N11O6/c38-35(39)42-15-3-6-27-32(52)45-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(51)43-21-30(50)44-29(19-22-8-11-26(49)12-9-22)33(53)47-37(34(54)46-27)13-16-48(17-14-37)36(40)41/h1-2,4-5,7-12,18,27-29,49H,3,6,13-17,19-21H2,(H3,40,41)(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H4,38,39,42)/t27-,28-,29+/m0/s1
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n/an/an/an/a 260n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403817
PNG
(CHEMBL2370138)
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](NC(=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/C90H141N33O18S2/c91-35-5-3-17-58-74(129)116-63(18-4-6-36-92)83(138)123-43-13-24-70(123)82(137)120-66(46-51-28-33-56(125)34-29-51)78(133)115-61(21-10-40-108-88(100)101)73(128)113-62(22-11-42-110-90(104)141)76(131)121-68(80(135)117-64(84(139)140)23-12-41-109-89(102)103)48-142-143-49-69(81(136)119-65(45-50-26-31-55(124)32-27-50)77(132)114-60(72(127)112-58)20-9-39-107-87(98)99)122-79(134)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-75(130)59(19-8-38-106-86(96)97)111-71(126)57(93)16-7-37-105-85(94)95/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,135)(H,118,130)(H,119,136)(H,120,137)(H,121,131)(H,122,134)(H,139,140)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/an/an/a 360n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403804
PNG
(CHEMBL3038228)
Show SMILES C[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)N1)C(O)=O
Show InChI InChI=1S/C87H134N30O18S2/c1-48(82(133)134)105-78(129)66-46-136-137-47-67(116-77(128)65(45-51-24-29-52-14-2-3-15-53(52)42-51)112-73(124)58(19-9-37-101-84(93)94)106-69(120)56(90)16-8-36-100-83(91)92)79(130)113-63(43-49-25-30-54(118)31-26-49)75(126)109-59(20-10-38-102-85(95)96)70(121)107-57(17-4-6-34-88)72(123)111-62(18-5-7-35-89)81(132)117-41-13-23-68(117)80(131)114-64(44-50-27-32-55(119)33-28-50)76(127)110-60(21-11-39-103-86(97)98)71(122)108-61(74(125)115-66)22-12-40-104-87(99)135/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,129)(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,111,123)(H,112,124)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 400n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403810
PNG
(CHEMBL2370137 | TC-14002)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=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)NC(=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/C87H134N30O18S2/c1-48-69(120)106-57(17-4-6-34-88)72(123)110-61(18-5-7-35-89)81(132)117-41-13-23-68(117)80(131)114-64(44-50-27-32-55(119)33-28-50)76(127)109-59(20-10-38-102-85(95)96)71(122)108-60(21-11-40-104-87(99)135)74(125)115-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)46-136-137-47-67(79(130)113-63(75(126)105-48)43-49-25-30-54(118)31-26-49)116-77(128)65(45-51-24-29-52-14-2-3-15-53(52)42-51)112-73(124)58(19-9-37-101-84(93)94)107-70(121)56(90)16-8-36-100-83(91)92/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,126)(H,106,120)(H,107,121)(H,108,122)(H,109,127)(H,110,123)(H,111,129)(H,112,124)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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n/an/an/an/a 450n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399002
PNG
(CHEMBL2180076)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
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n/an/an/an/a 468n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399002
PNG
(CHEMBL2180076)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
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n/an/an/an/a 470n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/m1/s1
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n/an/an/an/a 520n/an/an/an/a



Department of Pharmacy, Faculty of Health Sciences, UiT The Arctic University of Norway, Breivika, NO-9037 Tromsų, Norway.

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)

More data for this
Ligand-Target Pair
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