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Compile Data Set for Download or QSAR

Found 151 hits of ec50 data for polymerid = 50004570,50004571,9308   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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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)


Article DOI: 10.1021/jm070679i
BindingDB Entry DOI: 10.7270/Q2X066RM
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 0.400n/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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403812
PNG
(CHEMBL2370108)
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](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)114-60(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)113-61(72(126)111-58)21-10-41-108-89(102)140)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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 4n/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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327300
PNG
(CHEMBL1256528)
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)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583)
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)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583)
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)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


(Homo sapiens (Human))
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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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PubMed
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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403802
PNG
(CHEMBL2370134 | TC-14007)
Show SMILES C[C@@H]1NC(=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](NC(=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/C87H134N30O18S2/c1-48-69(120)106-58(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(116-77(128)65(45-51-24-29-52-14-2-3-15-53(52)42-51)112-73(124)59(19-9-37-101-84(93)94)107-70(121)56(90)16-8-36-100-83(91)92)79(130)113-64(44-50-27-32-55(119)33-28-50)76(127)109-60(20-10-38-102-85(95)96)71(122)108-57(17-4-6-34-88)72(123)110-61(18-5-7-35-89)81(132)117-41-13-23-68(117)80(131)114-63(75(126)105-48)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,105,126)(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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327301
PNG
(CHEMBL1256529)
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)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


(Homo sapiens (Human))
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


(Homo sapiens (Human))
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 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)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


(Homo sapiens (Human))
BDBM50196270
PNG
(CHEMBL3963915)
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)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show InChI InChI=1S/C136H217N41O31S2/c1-78(2)68-98(166-123(196)104(75-179)172-128(201)110(79(3)4)175-127(200)108-34-20-60-176(108)129(202)90(141)24-7-11-50-137)118(191)171-103(74-178)122(195)167-99(70-80-36-43-86(180)44-37-80)112(185)153-59-63-207-65-67-208-66-64-206-62-49-109(183)152-53-14-10-28-97(131(204)205)165-124(197)105-76-209-210-77-106(174-121(194)102(73-83-35-42-84-22-5-6-23-85(84)69-83)168-116(189)92(29-16-55-155-133(144)145)159-111(184)89(140)25-15-54-154-132(142)143)125(198)169-100(71-81-38-45-87(181)46-39-81)119(192)162-93(30-17-56-156-134(146)147)113(186)160-91(26-8-12-51-138)115(188)164-96(27-9-13-52-139)130(203)177-61-21-33-107(177)126(199)170-101(72-82-40-47-88(182)48-41-82)120(193)163-94(31-18-57-157-135(148)149)114(187)161-95(117(190)173-105)32-19-58-158-136(150)151/h5-6,22-23,35-48,69,78-79,89-108,110,178-182H,7-21,24-34,49-68,70-77,137-141H2,1-4H3,(H,152,183)(H,153,185)(H,159,184)(H,160,186)(H,161,187)(H,162,192)(H,163,193)(H,164,188)(H,165,197)(H,166,196)(H,167,195)(H,168,189)(H,169,198)(H,170,199)(H,171,191)(H,172,201)(H,173,190)(H,174,194)(H,175,200)(H,204,205)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,110-/m0/s1
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n/an/an/an/a 61n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


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



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...


J Med Chem 59: 7512-24 (2016)


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


(Homo sapiens (Human))
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)


Article DOI: 10.1016/j.ejmech.2016.02.051
BindingDB Entry DOI: 10.7270/Q2RR2140
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 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)


Article DOI: 10.1016/s0960-894x(01)00323-7
BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
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