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Compile Data Set for Download or QSAR

Found 188 hits with Last Name = 'steinbaugh' and Initial = 'ba'   
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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 0.0300 -62.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2208
PNG
((6S)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2204
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2206
PNG
((6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2533
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3
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 0.170 -58.0n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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 0.430n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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 1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2166
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H38O4S/c1-6-7-8-16-29(17-15-21-10-12-22(30)13-11-21)19-24(31)26(27(32)33-29)34-25-18-20(2)9-14-23(25)28(3,4)5/h9-14,18,26,30H,6-8,15-17,19H2,1-5H3
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 18.4 -45.9n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2207
PNG
((6R)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m1/s1
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 25n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2205
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m1/s1
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 31n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2209
PNG
((6R)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...)
Show SMILES CC(C)[C@@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m1/s1
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 160n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006848
PNG
(CHEMBL88091 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C33H53N7O6S2/c1-22(2)17-29(41)30(42)26(18-23-9-5-3-6-10-23)37-31(43)27(20-25-21-47-33(34)36-25)38-32(44)28(19-24-11-7-4-8-12-24)39-48(45,46)40-15-13-35-14-16-40/h4,7-8,11-12,21-23,26-30,35,39,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,36)(H,37,43)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50045292
PNG
((S)-2-[(S)-2-(Morpholine-4-sulfonylamino)-3-phenyl...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(21-24-12-7-5-8-13-24)30(38)29(37)20-23(2)3)33-32(40)28(22-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey plasma renin

Bioorg Med Chem Lett 4: 2029-2034 (1994)


Article DOI: 10.1016/S0960-894X(01)80557-6
BindingDB Entry DOI: 10.7270/Q2RB74JC
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006850
PNG
(CHEMBL313063 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H51N5O7S2/c1-23(2)17-30(39)31(40)27(18-24-9-5-3-6-10-24)35-32(41)28(20-26-21-46-22-34-26)36-33(42)29(19-25-11-7-4-8-12-25)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-24,27-31,37,39-40H,3,5-6,9-10,13-20H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006858
PNG
(CHEMBL315380 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S/c1-23(2)17-30(40)31(41)27(18-24-9-5-3-6-10-24)36-32(42)28(20-26-21-34-22-35-26)37-33(43)29(19-25-11-7-4-8-12-25)38-47(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-24,27-31,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H,34,35)(H,36,42)(H,37,43)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006854
PNG
(CHEMBL88069 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H50N6O7S2/c1-2-25(39)20-29(40)26(17-22-9-5-3-6-10-22)35-30(41)27(19-24-21-46-32(33)34-24)36-31(42)28(18-23-11-7-4-8-12-23)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-22,25-29,37,39-40H,2-3,5-6,9-10,13-20H2,1H3,(H2,33,34)(H,35,41)(H,36,42)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006853
PNG
(CHEMBL315211 | N-(1-Cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26-,27+,28+/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006845
PNG
(CHEMBL316208 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C34H54N6O8S2/c1-22(2)17-30(41)31(42)27(18-23-7-5-4-6-8-23)37-32(43)28(20-25-21-49-34(35)36-25)38-33(44)29(19-24-9-11-26(47-3)12-10-24)39-50(45,46)40-13-15-48-16-14-40/h9-12,21-23,27-31,39,41-42H,4-8,13-20H2,1-3H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey plasma renin

Bioorg Med Chem Lett 4: 2029-2034 (1994)


Article DOI: 10.1016/S0960-894X(01)80557-6
BindingDB Entry DOI: 10.7270/Q2RB74JC
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in monkey

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50283014
PNG
(CHEMBL291139 | {(S)-1-[(S)-1-((1S,2R,3S)-1-Cyclohe...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H53N3O6/c1-7-14-25(30(39)35-26(20-23-15-10-8-11-16-23)29(38)28(37)19-22(2)3)34-31(40)27(21-24-17-12-9-13-18-24)36-32(41)42-33(4,5)6/h7,9,12-13,17-18,22-23,25-29,37-38H,1,8,10-11,14-16,19-21H2,2-6H3,(H,34,40)(H,35,39)(H,36,41)/t25-,26-,27-,28-,29+/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against monkey plasma renin

Bioorg Med Chem Lett 4: 2029-2034 (1994)


Article DOI: 10.1016/S0960-894X(01)80557-6
BindingDB Entry DOI: 10.7270/Q2RB74JC
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006851
PNG
(CHEMBL263531 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C36H54N4O7S/c1-26(2)22-33(41)34(42)30(23-27-12-6-3-7-13-27)37-35(43)31(24-28-14-8-4-9-15-28)38-36(44)32(25-29-16-10-5-11-17-29)39-48(45,46)40-18-20-47-21-19-40/h4-5,8-11,14-17,26-27,30-34,39,41-42H,3,6-7,12-13,18-25H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006856
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H52F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-30,44H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006846
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H44F2N6O8S2/c1-2-48-30(44)32(33,34)27(41)24(17-21-9-5-3-6-10-21)37-28(42)25(19-23-20-49-31(35)36-23)38-29(43)26(18-22-11-7-4-8-12-22)39-50(45,46)40-13-15-47-16-14-40/h4,7-8,11-12,20-21,24-26,39H,2-3,5-6,9-10,13-19H2,1H3,(H2,35,36)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in human

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006843
PNG
(CHEMBL314066 | N-[(2-Amino-thiazol-4-yl)-(1-cycloh...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
Show InChI InChI=1S/C32H50N6O7S2/c1-21(2)17-27(39)29(40)24(18-22-9-5-3-6-10-22)34-31(42)28(26-20-46-32(33)35-26)36-30(41)25(19-23-11-7-4-8-12-23)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,20-22,24-25,27-29,37,39-40H,3,5-6,9-10,13-19H2,1-2H3,(H2,33,35)(H,34,42)(H,36,41)/t24-,25-,27-,28?,29+/m0/s1
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n/an/a 0.581n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006849
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H54F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-31,44,47H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-,31+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50006860
PNG
(CHEMBL85672 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C35H58N5O7PS/c1-22(2)17-31(41)32(42)28(18-25-13-9-7-10-14-25)38-33(43)29(20-27-21-49-35(36)37-27)39-34(44)30(19-26-15-11-8-12-16-26)40-48(45,46-23(3)4)47-24(5)6/h8,11-12,15-16,21-25,28-32,41-42H,7,9-10,13-14,17-20H2,1-6H3,(H2,36,37)(H,38,43)(H,39,44)(H,40,45)/t28-,29-,30-,31-,32+/m0/s1
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n/an/a 0.910n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2179
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CC2)c(cc1CO)C(C)(C)C
Show InChI InChI=1S/C28H34O5S/c1-17-13-24(22(27(2,3)4)14-19(17)16-29)34-25-23(31)15-28(20-7-8-20,33-26(25)32)12-11-18-5-9-21(30)10-6-18/h5-6,9-10,13-14,20,25,29-30H,7-8,11-12,15-16H2,1-4H3
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n/an/a 1n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50231035
PNG
(CHEMBL401950 | sodium; (3R,5R)-7-[3-(3-carbamoylme...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)S(=O)(=O)Nc1cccc(CC(N)=O)c1
Show InChI InChI=1S/C34H37F2N3O7S/c1-20(2)32-34(47(45,46)38-26-5-3-4-21(16-26)17-29(37)42)31(22-6-10-24(35)11-7-22)33(23-8-12-25(36)13-9-23)39(32)15-14-27(40)18-28(41)19-30(43)44/h3-13,16,20,27-28,38,40-41H,14-15,17-19H2,1-2H3,(H2,37,42)(H,43,44)/p-1/t27-,28-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase

Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2198
PNG
((3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydrox...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3
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n/an/a 1.10n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2526
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccc(OCCO)cc2)c(cc1CO)C(C)(C)C
Show InChI InChI=1S/C33H38O6S/c1-22-18-29(27(32(2,3)4)19-24(22)21-35)40-30-28(36)20-33(39-31(30)37,15-14-23-8-6-5-7-9-23)25-10-12-26(13-11-25)38-17-16-34/h5-13,18-19,30,34-35H,14-17,20-21H2,1-4H3
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n/an/a 1.40n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

J Med Chem 40: 3707-11 (1997)


Article DOI: 10.1021/jm970522y
BindingDB Entry DOI: 10.7270/Q2ZC812F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50231037
PNG
(CHEMBL253054 | sodium (3R,5R)-7-(3-(azetidin-1-yls...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1)S(=O)(=O)N1CCC1
Show InChI InChI=1S/C29H35FN2O6S/c1-19(2)27-29(39(37,38)31-14-6-15-31)26(20-7-4-3-5-8-20)28(21-9-11-22(30)12-10-21)32(27)16-13-23(33)17-24(34)18-25(35)36/h3-5,7-12,19,23-24,33-34H,6,13-18H2,1-2H3,(H,35,36)/p-1/t23-,24-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase

Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50231039
PNG
(CHEMBL252657 | sodium; (3R,5R)-7-[2,3-bis-(4-fluor...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C32H34F2N2O6S/c1-20(2)30-32(43(41,42)35-25-6-4-3-5-7-25)29(21-8-12-23(33)13-9-21)31(22-10-14-24(34)15-11-22)36(30)17-16-26(37)18-27(38)19-28(39)40/h3-15,20,26-27,35,37-38H,16-19H2,1-2H3,(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase

Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in monkey

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2180
PNG
(3-(2- tert -Butyl-4-hydroxymethyl -5-methyl-phenyl...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCC2)c(cc1CO)C(C)(C)C
Show InChI InChI=1S/C29H36O5S/c1-18-14-25(23(28(2,3)4)15-20(18)17-30)35-26-24(32)16-29(34-27(26)33,21-6-5-7-21)13-12-19-8-10-22(31)11-9-19/h8-11,14-15,21,26,30-31H,5-7,12-13,16-17H2,1-4H3
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n/an/a 2.20n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2200
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3
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n/an/a 2.20n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006864
PNG
(CHEMBL420417 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-c...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6S/c1-21(2)16-28(40)29(41)25(17-22-12-8-6-9-13-22)37-31(43)27(19-24-20-46-32(35)36-24)38-30(42)26(18-23-14-10-7-11-15-23)39-33(44)45-34(3,4)5/h7,10-11,14-15,20-22,25-29,40-41H,6,8-9,12-13,16-19H2,1-5H3,(H2,35,36)(H,37,43)(H,38,42)(H,39,44)/t25-,26-,27-,28-,29+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2532
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCCC2)c(cc1CO)C(C)(C)C
Show InChI InChI=1S/C31H40O5S/c1-20-16-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(33)13-11-21/h10-13,16-17,23,28,32-33H,5-9,14-15,18-19H2,1-4H3
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n/an/a 2.5n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2523
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3cccc(O)c3)(OC2=O)c2ccccc2)c(cc1CO)C(C)(C)C
Show InChI InChI=1S/C31H34O5S/c1-20-15-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(33)16-21/h5-12,15-17,28,32-33H,13-14,18-19H2,1-4H3
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n/an/a 2.5n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

J Med Chem 40: 3707-11 (1997)


Article DOI: 10.1021/jm970522y
BindingDB Entry DOI: 10.7270/Q2ZC812F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50231028
PNG
(CHEMBL429487 | sodium (3R,5R)-7-(2-(4-fluorophenyl...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C30H37FN2O6S/c1-20(2)28-30(40(38,39)32-15-6-7-16-32)27(21-8-4-3-5-9-21)29(22-10-12-23(31)13-11-22)33(28)17-14-24(34)18-25(35)19-26(36)37/h3-5,8-13,20,24-25,34-35H,6-7,14-19H2,1-2H3,(H,36,37)/p-1/t24-,25-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase

Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2174
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-6-12-28(13-11-19-7-9-21(30)10-8-19)16-23(31)25(26(32)33-28)34-24-14-18(2)20(17-29)15-22(24)27(3,4)5/h7-10,14-15,25,29-30H,6,11-13,16-17H2,1-5H3
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n/an/a 2.60n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2203
PNG
((3-(2-tert-Butyl-4-(2-hydroxy-ethoxy)-5-methyl-phe...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H38O5S/c1-19(2)29(13-12-21-10-8-7-9-11-21)18-23(31)26(27(32)34-29)35-25-16-20(3)24(33-15-14-30)17-22(25)28(4,5)6/h7-11,16-17,19,26,30H,12-15,18H2,1-6H3
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n/an/a 2.60n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50231019
PNG
(CHEMBL402622 | sodium (3R,5R)-7-(2-(4-fluorophenyl...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C31H40FN3O6S/c1-21(2)29-31(42(40,41)34-17-15-33(3)16-18-34)28(22-7-5-4-6-8-22)30(23-9-11-24(32)12-10-23)35(29)14-13-25(36)19-26(37)20-27(38)39/h4-12,21,25-26,36-37H,13-20H2,1-3H3,(H,38,39)/p-1/t25-,26-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase

Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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n/an/a 2.70n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

J Med Chem 40: 3707-11 (1997)


Article DOI: 10.1021/jm970522y
BindingDB Entry DOI: 10.7270/Q2ZC812F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006859
PNG
(2-((R)-(S)-Morpholine-4-sulfonyl)-1,2,3,4-tetrahyd...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H52N6O7S2/c1-22(2)16-30(41)31(42)27(17-23-8-4-3-5-9-23)37-32(43)28(19-26-21-48-34(35)36-26)38-33(44)29-18-24-10-6-7-11-25(24)20-40(29)49(45,46)39-12-14-47-15-13-39/h6-7,10-11,21-23,27-31,41-42H,3-5,8-9,12-20H2,1-2H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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n/an/a 2.70n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
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