Compile Data Set for Download or QSAR
Found 13 Enz. Inhib. hit(s) with all data for entry = 50039498
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379090(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
Affinity DataIC50: 1.36nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379088(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
Affinity DataIC50: 1.56nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379089(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
Affinity DataIC50: 2.22nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379097(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
Affinity DataIC50: 5.67nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379098(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
Affinity DataIC50: 9.57nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379096(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
Affinity DataIC50: 16.5nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379093(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
Affinity DataIC50: 21.2nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379092(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
Affinity DataIC50: 21.7nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379099(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
Affinity DataIC50: 24.9nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379094(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
Affinity DataIC50: 28.3nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379095(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
Affinity DataIC50: 38.6nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379091(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
Affinity DataIC50: 62.0nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379100(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
Affinity DataIC50: 170nMAssay Description:Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma countingMore data for this Ligand-Target Pair