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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'd''andrea' and Initial = 'sv'   
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
Mu-type opioid receptor


(MOUSE)		BDBM50007002
PNG
(3,4-Dichloro-N-(3-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-13-6-4-5-7-14(13)12-19(18)24(3)20(25)15-8-9-16(21)17(22)10-15/h4-10,18-19H,11-12H2,1-3H3/t18-,19-/m1/s1
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 21n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50229403
PNG
(CHEMBL2311130)
Show SMILES CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1
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 52n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Compound was evaluated for time-dependent inactivation of Ribonucleotide diphosphate reductase (RDPR) in E. coli

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50006996
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)17-8-9-18(23)19(24)12-17)20-13-15-6-2-3-7-16(15)14-21(20)26-10-4-5-11-26/h2-3,6-9,12,20-21H,4-5,10-11,13-14H2,1H3/t20-,21-/m1/s1
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 374n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50007004
PNG
(3,4-Dichloro-N-(2-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-9-13-6-4-5-7-15(13)19(18)24(3)20(25)14-8-10-16(21)17(22)12-14/h4-8,10,12,18-19H,9,11H2,1-3H3/t18-,19-/m1/s1
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 505n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50007001
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50006994
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES Cl.CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O.ClH/c1-26(23(28)13-16-8-9-19(24)20(25)12-16)21-14-17-6-2-3-7-18(17)15-22(21)27-10-4-5-11-27;/h2-3,6-9,12,21-22H,4-5,10-11,13-15H2,1H3;1H/t21-,22-;/m1./s1
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University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50007000
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m1/s1
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University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50006999
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-dimethylamino-1,2,3,4...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(2)19-11-9-15-6-4-5-7-16(15)21(19)25(3)20(26)13-14-8-10-17(22)18(23)12-14/h4-8,10,12,19,21H,9,11,13H2,1-3H3/t19-,21-/m1/s1
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University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50006998
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H28Cl2N2O/c1-30(27(32)13-18-8-9-23(28)24(29)12-18)25-16-21-14-19-6-2-3-7-20(19)15-22(21)17-26(25)31-10-4-5-11-31/h2-3,6-9,12,14-15,25-26H,4-5,10-11,13,16-17H2,1H3/t25-,26-/m1/s1
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University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50006997
PNG
(3,4-Dichloro-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)16-8-10-18(23)19(24)14-16)21-17-7-3-2-6-15(17)9-11-20(21)26-12-4-5-13-26/h2-3,6-8,10,14,20-21H,4-5,9,11-13H2,1H3/t20-,21-/m1/s1
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University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287594
PNG
(Asunaprevir | BMS 650032 | BMS-650032)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287622
PNG
(CHEMBL4160876)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287595
PNG
(CHEMBL3921126)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C35H48ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h10,13-14,17,19,21-22,25,27H,9,11-12,15-16,18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50006994
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES Cl.CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O.ClH/c1-26(23(28)13-16-8-9-19(24)20(25)12-16)21-14-17-6-2-3-7-18(17)15-22(21)27-10-4-5-11-27;/h2-3,6-9,12,21-22H,4-5,10-11,13-15H2,1H3;1H/t21-,22-;/m1./s1
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n/an/a 5.20n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287648
PNG
(CHEMBL3895075)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C36H48ClN5O9S/c1-34(2,3)28(39-33(46)51-35(4,5)6)31(44)42-18-21(50-30-24-14-20(37)10-13-23(24)27(49-7)17-38-30)15-26(42)29(43)40-36(16-25(36)19-8-9-19)32(45)41-52(47,48)22-11-12-22/h10,13-14,17,19,21-22,25-26,28H,8-9,11-12,15-16,18H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t21-,25+,26+,28-,36-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50007000
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50006999
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-dimethylamino-1,2,3,4...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(2)19-11-9-15-6-4-5-7-16(15)21(19)25(3)20(26)13-14-8-10-17(22)18(23)12-14/h4-8,10,12,19,21H,9,11,13H2,1-3H3/t19-,21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287621
PNG
(CHEMBL4171493)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@]2(C[C@@H]2C(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22-,23+,25-,34+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287586
PNG
(CHEMBL4176000)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H46ClN5O9S/c1-18-15-34(18,30(43)39-50(45,46)21-10-11-21)38-27(41)24-14-20(48-28-23-13-19(35)9-12-22(23)25(47-8)16-36-28)17-40(24)29(42)26(32(2,3)4)37-31(44)49-33(5,6)7/h9,12-13,16,18,20-21,24,26H,10-11,14-15,17H2,1-8H3,(H,37,44)(H,38,41)(H,39,43)/t18-,20-,24+,26-,34-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287588
PNG
(CHEMBL4177477)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2CC(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H46ClF2N5O9S/c1-33(2,3)27(40-32(47)52-34(4,5)6)30(45)43-17-20(51-29-23-13-19(36)8-11-22(23)25(50-7)16-39-29)14-24(43)28(44)41-35(15-18(35)12-26(37)38)31(46)42-53(48,49)21-9-10-21/h8,11,13,16,18,20-21,24,26-27H,9-10,12,14-15,17H2,1-7H3,(H,40,47)(H,41,44)(H,42,46)/t18-,20-,24+,27-,35-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287685
PNG
(CHEMBL4168149)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C(F)(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H43ClF3N5O9S/c1-31(2,3)25(40-30(47)52-32(4,5)6)28(45)43-16-18(51-27-21-12-17(35)8-11-20(21)23(50-7)15-39-27)13-22(43)26(44)41-33(14-24(33)34(36,37)38)29(46)42-53(48,49)19-9-10-19/h8,11-12,15,18-19,22,24-25H,9-10,13-14,16H2,1-7H3,(H,40,47)(H,41,44)(H,42,46)/t18-,22+,24-,25-,33-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50006996
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)17-8-9-18(23)19(24)12-17)20-13-15-6-2-3-7-16(15)14-21(20)26-10-4-5-11-26/h2-3,6-9,12,20-21H,4-5,10-11,13-14H2,1H3/t20-,21-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287587
PNG
(CHEMBL4159744)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C33H44ClN5O9S/c1-31(2,3)25(36-30(43)48-32(4,5)6)28(41)39-17-19(47-27-22-14-18(34)8-11-21(22)24(46-7)16-35-27)15-23(39)26(40)37-33(12-13-33)29(42)38-49(44,45)20-9-10-20/h8,11,14,16,19-20,23,25H,9-10,12-13,15,17H2,1-7H3,(H,36,43)(H,37,40)(H,38,42)/t19-,23+,25-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50007002
PNG
(3,4-Dichloro-N-(3-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-13-6-4-5-7-14(13)12-19(18)24(3)20(25)15-8-9-16(21)17(22)10-15/h4-10,18-19H,11-12H2,1-3H3/t18-,19-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50007001
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50006998
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H28Cl2N2O/c1-30(27(32)13-18-8-9-23(28)24(29)12-18)25-16-21-14-19-6-2-3-7-20(19)15-22(21)17-26(25)31-10-4-5-11-31/h2-3,6-9,12,14-15,25-26H,4-5,10-11,13,16-17H2,1H3/t25-,26-/m1/s1
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n/an/a 145n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287686
PNG
(CHEMBL4161286)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CCC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H46ClN5O9S/c1-32(2,3)26(37-31(44)49-33(4,5)6)29(42)40-18-20(48-28-23-15-19(35)9-12-22(23)25(47-7)17-36-28)16-24(40)27(41)38-34(13-8-14-34)30(43)39-50(45,46)21-10-11-21/h9,12,15,17,20-21,24,26H,8,10-11,13-14,16,18H2,1-7H3,(H,37,44)(H,38,41)(H,39,43)/t20-,24+,26-/m1/s1
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n/an/a 261n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50006997
PNG
(3,4-Dichloro-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)16-8-10-18(23)19(24)14-16)21-17-7-3-2-6-15(17)9-11-20(21)26-12-4-5-13-26/h2-3,6-8,10,14,20-21H,4-5,9,11-13H2,1H3/t20-,21-/m1/s1
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n/an/a 368n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287593
PNG
(CHEMBL4160158)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C33H44ClF2N5O9S/c1-32(2,3)26(39-31(45)50-33(4,5)6)30(44)41-16-18(49-29-21-12-17(34)8-11-20(21)24(48-7)15-37-29)13-23(41)28(43)38-22(14-25(35)36)27(42)40-51(46,47)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t18-,22+,23+,26-/m1/s1
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n/an/a 976n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287592
PNG
(CHEMBL4169219)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29?,30+,33-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291391
PNG
(3-[(E)-1-((E)-2-Carboxy-1-methyl-vinyl)-4-(5,5,8,8...)
Show SMILES C\C(=C/C(O)=O)\C(=C\CCc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H36O4/c1-21(16-30(34)35)27(24-9-7-10-25(18-24)31(36)37)11-6-8-22-12-13-23-19-28-29(20-26(23)17-22)33(4,5)15-14-32(28,2)3/h7,9-13,16-20H,6,8,14-15H2,1-5H3,(H,34,35)(H,36,37)/b21-16+,27-11-
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287651
PNG
(CHEMBL4170379)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(C)(C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C33H46ClN5O9S/c1-31(2,3)25(36-30(43)48-32(4,5)6)28(41)39-17-19(47-27-22-14-18(34)10-13-21(22)24(46-9)16-35-27)15-23(39)26(40)37-33(7,8)29(42)38-49(44,45)20-11-12-20/h10,13-14,16,19-20,23,25H,11-12,15,17H2,1-9H3,(H,36,43)(H,37,40)(H,38,42)/t19-,23+,25-/m1/s1
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n/an/a 2.19E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50007004
PNG
(3,4-Dichloro-N-(2-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-9-13-6-4-5-7-15(13)19(18)24(3)20(25)14-8-10-16(21)17(22)12-14/h4-8,10,12,18-19H,9,11H2,1-3H3/t18-,19-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand

J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287641
PNG
(CHEMBL4168077)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@H](CC(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C33H44ClF2N5O9S/c1-32(2,3)26(39-31(45)50-33(4,5)6)30(44)41-16-18(49-29-21-12-17(34)8-11-20(21)24(48-7)15-37-29)13-23(41)28(43)38-22(14-25(35)36)27(42)40-51(46,47)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,38,43)(H,39,45)(H,40,42)/t18-,22-,23+,26-/m1/s1
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n/an/a 2.48E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287638
PNG
(CHEMBL4172603)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C33H46ClN5O9S/c1-9-23(27(40)38-49(44,45)20-11-12-20)36-28(41)24-15-19(47-29-22-14-18(34)10-13-21(22)25(46-8)16-35-29)17-39(24)30(42)26(32(2,3)4)37-31(43)48-33(5,6)7/h10,13-14,16,19-20,23-24,26H,9,11-12,15,17H2,1-8H3,(H,36,41)(H,37,43)(H,38,40)/t19-,23+,24+,26-/m1/s1
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n/an/a 3.08E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291389
PNG
(3-{(E)-3-Carbamoyl-2-methyl-1-[1-(5,5,8,8-tetramet...)
Show SMILES C\C(=C/C(N)=O)\C(=C\c1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)\c1cccc(c1)C(N)=O
Show InChI InChI=1S/C31H34N2O2/c1-19(13-28(32)34)25(22-7-6-8-23(16-22)29(33)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H2,32,34)(H2,33,35)/b19-13+,25-15-
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291390
PNG
(3-{(E)-3-Carboxy-1-[1-(4-decyloxy-phenyl)-meth-(E)...)
Show SMILES CCCCCCCCCCOc1ccc(\C=C(\C(\C)=C\C(O)=O)/c2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C29H36O5/c1-3-4-5-6-7-8-9-10-18-34-26-16-14-23(15-17-26)20-27(22(2)19-28(30)31)24-12-11-13-25(21-24)29(32)33/h11-17,19-21H,3-10,18H2,1-2H3,(H,30,31)(H,32,33)/b22-19+,27-20-
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n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287627
PNG
(CHEMBL4164707)
Show SMILES CC[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C33H46ClN5O9S/c1-9-23(27(40)38-49(44,45)20-11-12-20)36-28(41)24-15-19(47-29-22-14-18(34)10-13-21(22)25(46-8)16-35-29)17-39(24)30(42)26(32(2,3)4)37-31(43)48-33(5,6)7/h10,13-14,16,19-20,23-24,26H,9,11-12,15,17H2,1-8H3,(H,36,41)(H,37,43)(H,38,40)/t19-,23-,24+,26-/m1/s1
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n/an/a 7.98E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291388
PNG
(3-[(E)-4-(4-Adamantan-1-yl-3-hydroxy-phenyl)-1-((E...)
Show SMILES C\C(=C/C(O)=O)\C(=C\CCc1ccc(c(O)c1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2)\c1cccc(c1)C(O)=O |TLB:24:23:26:18.19.20,24:19:26:25.23.22|
Show InChI InChI=1S/C31H34O5/c1-19(10-29(33)34)26(24-5-3-6-25(15-24)30(35)36)7-2-4-20-8-9-27(28(32)14-20)31-16-21-11-22(17-31)13-23(12-21)18-31/h3,5-10,14-15,21-23,32H,2,4,11-13,16-18H2,1H3,(H,33,34)(H,35,36)/b19-10+,26-7-/t21-,22+,23-,31?
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291387
PNG
(3-{(E)-3-Carboxy-1-[1-(6-decyloxy-naphthalen-2-yl)...)
Show SMILES CCCCCCCCCCOc1ccc2cc(\C=C(\C(\C)=C\C(O)=O)/c3cccc(c3)C(O)=O)ccc2c1
Show InChI InChI=1S/C33H38O5/c1-3-4-5-6-7-8-9-10-18-38-30-17-16-26-20-25(14-15-27(26)23-30)21-31(24(2)19-32(34)35)28-12-11-13-29(22-28)33(36)37/h11-17,19-23H,3-10,18H2,1-2H3,(H,34,35)(H,36,37)/b24-19+,31-21-
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n/an/a 1.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291392
PNG
(3-{(E)-3-Carboxy-2-methyl-1-[1-(5,5,8,8-tetramethy...)
Show SMILES C\C(=C/C(O)=O)\C(=C\c1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)/b19-13+,25-15-
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n/an/a 1.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50291386
PNG
(3-{(E)-3-Carboxy-2-methyl-1-[1-[6-(3-phenyl-propox...)
Show SMILES C\C(=C/C(O)=O)\C(=C\c1ccc2cc(OCCCc3ccccc3)ccc2c1)\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C32H28O5/c1-22(17-31(33)34)30(27-10-5-11-28(20-27)32(35)36)19-24-12-13-26-21-29(15-14-25(26)18-24)37-16-6-9-23-7-3-2-4-8-23/h2-5,7-8,10-15,17-21H,6,9,16H2,1H3,(H,33,34)(H,35,36)/b22-17+,30-19-
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n/an/a 1.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50287647
PNG
(CHEMBL4174861)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@](C)(CC=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C35H48ClN5O9S/c1-10-15-35(8,31(44)40-51(46,47)22-12-13-22)39-28(42)25-17-21(49-29-24-16-20(36)11-14-23(24)26(48-9)18-37-29)19-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h10-11,14,16,18,21-22,25,27H,1,12-13,15,17,19H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t21-,25+,27-,35+/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...

ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2


(Homo sapiens (Human))		BDBM50288286
PNG
(3-[(1E,3E,5E)-1-((E)-2-Carboxy-1-methyl-vinyl)-4-m...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C(/C(/C)=C/C(O)=O)\c1cccc(c1)C(O)=O |c:4|
Show InChI InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16+,23-13-
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n/an/a 4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)

Bioorg Med Chem Lett 7: 793-798 (1997)


Article DOI: 10.1016/S0960-894X(97)00110-8
BindingDB Entry DOI: 10.7270/Q26D5T0F
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268397
PNG
(CHEMBL4067852)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H43FN4O4S/c1-36(14-15-36)47(45,46)39-34(43)23-8-12-28-31(16-23)41-21-37(35(44)42-25-10-11-26(42)20-40(2)19-25)18-30(37)29-17-24(38)9-13-27(29)33(41)32(28)22-6-4-3-5-7-22/h8-9,12-13,16-17,22,25-26,30H,3-7,10-11,14-15,18-21H2,1-2H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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n/an/an/an/a 1.67E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50268398
PNG
(CHEMBL4061940)
Show SMILES [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C(C)(C)C)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
Show InChI InChI=1S/C37H45FN4O4S/c1-36(2,3)47(45,46)39-34(43)23-10-14-28-31(16-23)41-21-37(35(44)42-25-12-13-26(42)20-40(4)19-25)18-30(37)29-17-24(38)11-15-27(29)33(41)32(28)22-8-6-5-7-9-22/h10-11,14-17,22,25-26,30H,5-9,12-13,18-21H2,1-4H3,(H,39,43)/t25?,26?,30-,37-/m0/s1
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UniChem

Similars
Article
PubMed
n/an/an/an/a 1.67E+4n/an/an/an/a



Department of Discovery Chemistry and Molecular Technologies, Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492, United States. Electronic address: zhizhenZheng

Curated by ChEMBL


Assay Description
Activation of PXR in human hepatocytes assessed as induction of CYP450 expression

Bioorg Med Chem Lett 27: 3294-3300 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.024
BindingDB Entry DOI: 10.7270/Q20004KW
More data for this
Ligand-Target Pair
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