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Compile Data Set for Download or QSAR

Found 240 hits with Last Name = 'kemp' and Initial = 's'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 0.700n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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 1n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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 2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215314
PNG
(CHEMBL100049)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C23H22F2N6O3/c1-14-10-28-21(29-13-23(24,25)16-5-3-2-4-6-16)22(33)31(14)12-19(32)27-11-15-7-8-17-18(9-15)34-30-20(17)26/h2-10H,11-13H2,1H3,(H2,26,30)(H,27,32)(H,28,29)
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 2.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215447
PNG
(CHEMBL101867)
Show SMILES Cc1cnc(NCCc2ccc3OCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C25H26N6O3/c1-16-12-28-24(26-8-6-17-3-5-22-19(10-17)7-9-34-22)25(33)31(16)15-23(32)27-13-18-2-4-21-20(11-18)14-29-30-21/h2-5,10-12,14H,6-9,13,15H2,1H3,(H,26,28)(H,27,32)(H,29,30)
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 2.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50100973
PNG
(CHEMBL101605)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C8H7ClF3N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
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 3.10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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 3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50215308
PNG
(CHEMBL99185)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc3OCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C24H23N5O5S/c1-15-2-5-21(28-35(32,33)19-4-7-22-17(11-19)8-9-34-22)24(31)29(15)14-23(30)25-12-16-3-6-20-18(10-16)13-26-27-20/h2-7,10-11,13,28H,8-9,12,14H2,1H3,(H,25,30)(H,26,27)
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 3.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488015
PNG
(CHEMBL2272685)
Show SMILES CN1CCN(Cc2cnc(Cl)s2)\C(=N/C#N)C1=O
Show InChI InChI=1S/C10H10ClN5OS/c1-15-2-3-16(8(9(15)17)14-6-12)5-7-4-13-10(11)18-7/h4H,2-3,5H2,1H3/b14-8-
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 4n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50105480
PNG
(CHEMBL98194)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C21H29NO/c23-17-7-8-18-16(12-17)13-20-19-6-1-2-9-21(18,19)10-11-22(20)14-15-4-3-5-15/h7-8,12,15,19-20,23H,1-6,9-11,13-14H2/t19-,20+,21?/m0/s1
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 4.10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215441
PNG
(CHEMBL101562)
Show SMILES COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1
Show InChI InChI=1S/C24H26N6O3/c1-16-12-27-23(25-10-9-17-3-6-19(33-2)7-4-17)24(32)30(16)14-22(31)26-13-18-5-8-20-21(11-18)29-15-28-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)
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 5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50100974
PNG
(CHEMBL317739)
Show SMILES C[C@@H](CNc1ncc(C)n(CC(=O)NCc2ccc3[nH]ncc3c2)c1=O)c1ccccc1
Show InChI InChI=1S/C7H7Cl2N3/c8-4-1-5(9)3-6(2-4)12-7(10)11/h1-3H,(H4,10,11,12)
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 5.70n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488014
PNG
(CHEMBL2272690)
Show SMILES CN1CCN(Cc2ccc(Cl)nc2)\C(=N\C#N)C1=O
Show InChI InChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+
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 6n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215310
PNG
(CHEMBL97869)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
Show InChI InChI=1S/C23H22ClN5O4S/c1-15-2-8-20(28-34(32,33)13-16-3-6-18(24)7-4-16)23(31)29(15)12-22(30)25-11-17-5-9-19-21(10-17)27-14-26-19/h2-10,14,28H,11-13H2,1H3,(H,25,30)(H,26,27)
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 6.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215311
PNG
(CHEMBL317140)
Show SMILES COc1ccc(cc1)C1(CNc2ncc(C)n(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)CC1
Show InChI InChI=1S/C26H29N7O3/c1-16-12-29-24(30-15-26(9-10-26)18-4-6-19(36-2)7-5-18)25(35)33(16)14-22(34)28-13-17-3-8-21-20(11-17)23(27)32-31-21/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,28,34)(H,29,30)(H3,27,31,32)
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 9n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50100975
PNG
(CHEMBL100838)
Show SMILES C[C@H](CNc1ncc(C)n(CC(=O)NCc2ccc3[nH]cnc3c2)c1=O)c1ccccc1
Show InChI InChI=1S/C8H8Cl3N5/c9-4-1-3(2-5(10)6(4)11)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
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 9.30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50216995
PNG
(CHEMBL319815)
Show SMILES COc1cccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]ncc4c3)c2=O)c1
Show InChI InChI=1S/C24H26N6O3/c1-16-12-27-23(25-9-8-17-4-3-5-20(11-17)33-2)24(32)30(16)15-22(31)26-13-18-6-7-21-19(10-18)14-28-29-21/h3-7,10-12,14H,8-9,13,15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)
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 10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215302
PNG
(CHEMBL98057)
Show SMILES Cc1cnc(NCC2(CCC2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1
Show InChI InChI=1S/C26H28N6O3/c1-17-13-28-23(29-16-26(10-5-11-26)19-6-3-2-4-7-19)25(35)32(17)15-22(33)27-14-18-8-9-21-20(12-18)24(34)31-30-21/h2-4,6-9,12-13H,5,10-11,14-16H2,1H3,(H,27,33)(H,28,29)(H2,30,31,34)
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 10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9688
PNG
(SCH446211 (SCH6) Analog 21 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-12-16-23(28(45)31(47)38-19-24(44)40-26(32(48)42(10)11)21-17-14-13-15-18-21)39-30(46)27-25-22(37(25,8)9)20-43(27)33(49)29(35(2,3)4)41-34(50)51-36(5,6)7/h13-15,17-18,22-23,25-27,29H,12,16,19-20H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t22-,23?,25-,26-,27-,29+/m0/s1
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 14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9685
PNG
(2-methylpropyl N-[(2S)-1-[(1S,3aR,6aS)-1-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
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 15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215304
PNG
(CHEMBL98212)
Show SMILES Cc1cnc(NCC2(CC2)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C25H26FN7O2/c1-15-11-29-23(30-14-25(8-9-25)17-3-5-18(26)6-4-17)24(35)33(15)13-21(34)28-12-16-2-7-20-19(10-16)22(27)32-31-20/h2-7,10-11H,8-9,12-14H2,1H3,(H,28,34)(H,29,30)(H3,27,31,32)
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 15n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215317
PNG
(CHEMBL97950)
Show SMILES Cc1cnc(NCC2(CC2)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C25H25FN6O3/c1-15-11-29-23(30-14-25(8-9-25)17-3-5-18(26)6-4-17)24(34)32(15)13-21(33)28-12-16-2-7-19-20(10-16)35-31-22(19)27/h2-7,10-11H,8-9,12-14H2,1H3,(H2,27,31)(H,28,33)(H,29,30)
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 16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9687
PNG
(2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-({1-[({[(S)...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-11-15-24(29(45)32(47)38-18-25(44)40-27(33(48)42(9)10)22-16-13-12-14-17-22)39-31(46)28-26-23(37(26,7)8)19-43(28)34(49)30(36(4,5)6)41-35(50)51-20-21(2)3/h12-14,16-17,21,23-24,26-28,30H,11,15,18-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,30+/m0/s1
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 16 -45.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488022
PNG
(CHEMBL2251976)
Show SMILES Clc1ccc(CN2CCN\C2=N/C#N)cn1
Show InChI InChI=1S/C10H10ClN5/c11-9-2-1-8(5-14-9)6-16-4-3-13-10(16)15-7-12/h1-2,5H,3-4,6H2,(H,13,15)
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 17n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50124087
PNG
(CHEMBL101563 | N-(1H-Benzoimidazol-5-ylmethyl)-2-(...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc[nH]c2c1
Show InChI InChI=1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)14-21(30)25-13-18-7-8-19-20(11-18)28-15-27-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H,27,28)
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 17n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50216992
PNG
(CHEMBL98859)
Show SMILES Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C23H23FN6O3/c1-14-11-28-22(26-9-8-15-2-5-17(24)6-3-15)23(32)30(14)13-20(31)27-12-16-4-7-18-19(10-16)33-29-21(18)25/h2-7,10-11H,8-9,12-13H2,1H3,(H2,25,29)(H,26,28)(H,27,31)
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 18n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215318
PNG
(CHEMBL101613)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)25-13-18-7-8-20-19(11-18)14-27-28-20/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,26)(H,25,30)(H,27,28)
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 18n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9683
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-4-(tert-butoxy)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)OC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H60N6O9/c1-12-16-26(30(46)33(48)39-20-28(45)41-29(34(49)43(10)11)24-17-14-13-15-18-24)40-32(47)27-19-25(53-38(7,8)9)21-44(27)35(50)31(37(4,5)6)42-36(51)52-22-23(2)3/h13-15,17-18,23,25-27,29,31H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25-,26?,27+,29+,31-/m1/s1
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 19 -44.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215315
PNG
(CHEMBL100843)
Show SMILES CCc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C25H27N5O2/c1-2-21-16-29-24(27-12-10-18-6-4-3-5-7-18)25(32)30(21)17-23(31)28-15-19-8-9-22-20(14-19)11-13-26-22/h3-9,11,13-14,16,26H,2,10,12,15,17H2,1H3,(H,27,29)(H,28,31)
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 24n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215305
PNG
(CHEMBL100443)
Show SMILES Cc1cnc(NCC2(CC2)c2ccccn2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)
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 26n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9679
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@]2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
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 26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9680
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8S2/c1-6-13-27(32(46)34(48)39-21-29(45)41-30(35(49)43(4)5)25-14-9-7-10-15-25)40-33(47)28-20-38(53-18-19-54-38)23-44(28)36(50)31(26-16-11-8-12-17-26)42-37(51)52-22-24(2)3/h7,9-10,14-15,24,26-28,30-31H,6,8,11-13,16-23H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t27?,28-,30-,31-/m0/s1
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 26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9681
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8S2/c1-6-14-28(33(47)35(49)40-22-30(46)42-31(36(50)44(4)5)26-15-9-7-10-16-26)41-34(48)29-21-39(54-19-13-20-55-39)24-45(29)37(51)32(27-17-11-8-12-18-27)43-38(52)53-23-25(2)3/h7,9-10,15-16,25,27-29,31-32H,6,8,11-14,17-24H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28?,29-,31-,32-/m0/s1
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 28 -43.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215309
PNG
(CHEMBL102193)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc3OCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C24H24N6O5S/c1-14-2-5-20(29-36(33,34)17-4-7-21-16(11-17)8-9-35-21)24(32)30(14)13-22(31)26-12-15-3-6-19-18(10-15)23(25)28-27-19/h2-7,10-11,29H,8-9,12-13H2,1H3,(H,26,31)(H3,25,27,28)
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 29n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50100972
PNG
(CHEMBL98152)
Show SMILES Cc1cnc(NCCc2ccc3CCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C7H6Cl3N3/c8-4-1-3(13-7(11)12)2-5(9)6(4)10/h1-2H,(H4,11,12,13)
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 30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215306
PNG
(CHEMBL100565)
Show SMILES Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C29H28N6O3/c1-19-15-32-28(33-17-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)35(19)18-26(36)31-16-20-12-13-23-25(14-20)38-34-27(23)30/h2-15,24H,16-18H2,1H3,(H2,30,34)(H,31,36)(H,32,33)
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 31n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215313
PNG
(CHEMBL101669)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1
Show InChI InChI=1S/C23H24N6O3/c1-15-12-26-21(24-10-9-16-5-3-2-4-6-16)23(32)29(15)14-20(30)25-13-17-7-8-19-18(11-17)22(31)28-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H2,27,28,31)
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 33n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9678
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-{[(2S)-1-[({[(S)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C36H56N6O8/c1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3/h12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25-,27-,29+/m0/s1
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 36 -43.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9727
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamo...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25?,26-,28-,29-/m0/s1
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 66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50215442
PNG
(CHEMBL99116)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C23H24N6O4S/c1-15-7-9-20(28-34(32,33)14-16-5-3-2-4-6-16)23(31)29(15)13-21(30)25-12-17-8-10-19-18(11-17)22(24)27-26-19/h2-11,28H,12-14H2,1H3,(H,25,30)(H3,24,26,27)
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 73n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50216994
PNG
(CHEMBL99206)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C23H23N5O5S/c1-15-7-10-19(27-34(31,32)14-16-5-3-2-4-6-16)23(30)28(15)13-21(29)25-12-17-8-9-18-20(11-17)33-26-22(18)24/h2-11,27H,12-14H2,1H3,(H2,24,26)(H,25,29)
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 74n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50215316
PNG
(CHEMBL98281)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
Show InChI InChI=1S/C23H24N6O3/c1-15-12-27-22(25-10-9-16-5-3-2-4-6-16)23(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-28-21(18)24/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)
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 82n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50216991
PNG
(CHEMBL318472)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C23H25N7O2/c1-15-12-27-22(25-10-9-16-5-3-2-4-6-16)23(32)30(15)14-20(31)26-13-17-7-8-19-18(11-17)21(24)29-28-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,25,27)(H,26,31)(H3,24,28,29)
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 89n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate

Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9731
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbon...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-7-14-24(29(42)32(45)36-20-26(41)39-28(33(46)47)23-17-12-9-13-18-23)37-30(43)25(19-21(2)3)38-31(44)27(22-15-10-8-11-16-22)40-34(48)49-35(4,5)6/h9,12-13,17-18,21-22,24-25,27-28H,7-8,10-11,14-16,19-20H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
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 98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9682
PNG
(2-methylpropyl N-[(1S)-2-[(2S,4R)-4-(tert-butylsul...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
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 120 -40.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9729
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-6-13-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-16-11-8-12-17-24)37-31(43)26(18-21(2)3)38-32(44)28(23-14-9-7-10-15-23)40-35(48)49-20-22(4)5/h8,11-12,16-17,21-23,25-26,28-29H,6-7,9-10,13-15,18-20H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9677
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-2-({1-[({[(S)-(d...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
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 140 -39.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
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