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38 similar compounds to monomer 50159214

Compile data set for download or QSAR
Wt: 2023.3
BDBM50096735
Wt: 2037.4
BDBM50403817
Wt: 2038.4
BDBM50403812
Wt: 1945.3
BDBM50403813
Wt: 1911.2
BDBM50403798
Wt: 1945.3
BDBM50403801
Wt: 1980.3
BDBM50403818
Wt: 1952.3
BDBM50403811
Wt: 2038.4
BDBM50403808
Wt: 1952.3
BDBM50403814
Wt: 1952.3
BDBM50403804
Wt: 1980.3
BDBM50403805
Wt: 2038.4
BDBM50403807
Wt: 2066.4
BDBM50403816
Wt: 1952.3
BDBM50403810
Displayed 1 to 15 (of 38 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50096735,50403817,50403812,50403813,50403798,50403801,50403818,50403811,50403808,50403814,50403804,50403805,50403807,50403816,50403810   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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


(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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


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))
BDBM50403798
PNG
(CHEMBL2370126)
Show SMILES C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)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/C80H135N33O18S2/c1-43(101-63(118)50(16-7-33-96-76(86)87)102-62(117)48(83)13-6-32-95-75(84)85)61(116)111-58-41-132-133-42-59(70(125)108-55(74(129)130)20-11-36-99-79(92)93)112-67(122)53(19-10-37-100-80(94)131)104-65(120)52(18-9-35-98-78(90)91)106-69(124)57(40-45-24-28-47(115)29-25-45)110-72(127)60-21-12-38-113(60)73(128)54(15-3-5-31-82)107-66(121)49(14-2-4-30-81)103-64(119)51(17-8-34-97-77(88)89)105-68(123)56(109-71(58)126)39-44-22-26-46(114)27-23-44/h22-29,43,48-60,114-115H,2-21,30-42,81-83H2,1H3,(H,101,118)(H,102,117)(H,103,119)(H,104,120)(H,105,123)(H,106,124)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,116)(H,112,122)(H,129,130)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H3,94,100,131)/t43-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.50E+3n/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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
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))
BDBM50403804
PNG
(CHEMBL3038228)
Show SMILES C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(O)=O
Show InChI InChI=1S/C87H134N30O18S2/c1-48(82(133)134)105-78(129)66-46-136-137-47-67(116-77(128)65(45-51-24-29-52-14-2-3-15-53(52)42-51)112-73(124)58(19-9-37-101-84(93)94)106-69(120)56(90)16-8-36-100-83(91)92)79(130)113-63(43-49-25-30-54(118)31-26-49)75(126)109-59(20-10-38-102-85(95)96)70(121)107-57(17-4-6-34-88)72(123)111-62(18-5-7-35-89)81(132)117-41-13-23-68(117)80(131)114-64(44-50-27-32-55(119)33-28-50)76(127)110-60(21-11-39-103-86(97)98)71(122)108-61(74(125)115-66)22-12-40-104-87(99)135/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,129)(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,111,123)(H,112,124)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 400n/an/an/an/a



Kyoto University

Curated by ChEMBL


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


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


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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
BDBM50403808
PNG
(CHEMBL2370124 | TC-14006)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C90H140N32O19S2/c91-35-5-3-17-58-74(128)115-63(18-4-6-36-92)83(137)122-43-13-24-70(122)82(136)119-66(46-51-28-33-56(124)34-29-51)78(132)114-61(21-10-40-107-88(100)101)73(127)112-62(22-11-41-108-89(102)140)76(130)120-68(80(134)116-64(84(138)139)23-12-42-109-90(103)141)48-142-143-49-69(81(135)118-65(45-50-26-31-55(123)32-27-50)77(131)113-60(72(126)111-58)20-9-39-106-87(98)99)121-79(133)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-75(129)59(19-8-38-105-86(96)97)110-71(125)57(93)16-7-37-104-85(94)95/h1-2,14-15,25-34,44,57-70,123-124H,3-13,16-24,35-43,45-49,91-93H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,130)(H,121,133)(H,138,139)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 880n/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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
BDBM50403811
PNG
(CHEMBL2370125 | TC-14001)
Show SMILES C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C87H134N30O18S2/c1-48(105-70(121)56(90)16-8-36-100-83(91)92)69(120)112-65(45-51-24-29-52-14-2-3-15-53(52)42-51)77(128)116-67-47-137-136-46-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)115-74(125)60(21-11-40-104-87(99)135)107-72(123)59(20-10-38-102-85(95)96)109-76(127)64(44-50-27-32-55(119)33-28-50)114-80(131)68-23-13-41-117(68)81(132)61(18-5-7-35-89)110-73(124)57(17-4-6-34-88)106-71(122)58(19-9-37-101-84(93)94)108-75(126)63(113-79(67)130)43-49-25-30-54(118)31-26-49/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,121)(H,106,122)(H,107,123)(H,108,126)(H,109,127)(H,110,124)(H,111,129)(H,112,120)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30E+3n/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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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 (CXCR4)


(Homo sapiens (Human))
BDBM50403813
PNG
(CHEMBL2370127 | TC-14005)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C84H137N33O17S2/c1-46-65(119)106-54(20-9-35-100-80(90)91)67(121)108-53(18-4-6-32-85)69(123)111-58(19-5-7-33-86)77(131)117-40-14-25-64(117)76(130)114-60(42-47-27-30-51(118)31-28-47)72(126)110-56(22-11-37-102-82(94)95)68(122)109-57(23-12-39-104-84(98)134)71(125)115-63(75(129)112-59(78(132)133)24-13-38-103-83(96)97)45-136-135-44-62(74(128)105-46)116-73(127)61(43-48-26-29-49-15-2-3-16-50(49)41-48)113-70(124)55(21-10-36-101-81(92)93)107-66(120)52(87)17-8-34-99-79(88)89/h2-3,15-16,26-31,41,46,52-64,118H,4-14,17-25,32-40,42-45,85-87H2,1H3,(H,105,128)(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,111,123)(H,112,129)(H,113,124)(H,114,130)(H,115,125)(H,116,127)(H,132,133)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,134)/t46-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 360n/an/an/an/a



Kyoto University

Curated by ChEMBL


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


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


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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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-C chemokine receptor type 5


(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
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.180n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Effective concentration of the compound for antagonistic activity by inhibition of T-tropic strain of HIV-1 through its specific binding to a chemoki...


Bioorg Med Chem Lett 11: 359-62 (2001)


Article DOI: 10.1016/s0960-894x(00)00664-8
BindingDB Entry DOI: 10.7270/Q2S181RD
More data for this
Ligand-Target Pair