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Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'bentley' and Initial = 'rg'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50114539
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+]([O-])cc1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114544
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114543
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1[O-]
Show InChI InChI=1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114540
PNG
(3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+](C)c1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)15-18-6-4-7-21(14-18)24(27)28)29-25(31)20-11-9-19(10-12-20)22-8-5-13-30(2)16-22/h4-14,16-17,23H,15H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114537
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C25H26N4O3/c1-16(21(25(31)32-2)15-17-6-5-7-20(14-17)23(26)27)29-24(30)19-11-9-18(10-12-19)22-8-3-4-13-28-22/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,21-/m1/s1
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0.890n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114548
PNG
(2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1C
Show InChI InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114547
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+]([O-])c1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)14-17-5-3-6-20(13-17)23(26)27)28-24(30)19-10-8-18(9-11-19)21-7-4-12-29(32)15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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2n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13304
PNG
(4-hydroxy-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1
Show InChI InChI=1/C21H21N5O4S2/c22-20(23)13-3-4-17(27)15(10-13)12-26-9-7-16(21(26)28)25-32(29,30)19-6-5-18(31-19)14-2-1-8-24-11-14/h1-6,8,10-11,16,25,27H,7,9,12H2,(H3,22,23)/t16-/s2
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2n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114542
PNG
(4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+](C)cc1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)16-18-5-4-6-22(15-18)24(27)28)29-25(31)21-9-7-19(8-10-21)20-11-13-30(2)14-12-20/h4-15,17,23H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114538
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidaz...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)/t14-,19-/m1/s1
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3n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13286
PNG
(4-Hydroxy-3-[3-(S)-(7-methoxynaphthalen-2-ylsulfon...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(ccc2O)C(N)=N)C1=O
Show InChI InChI=1/C23H24N4O5S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)26-20-8-9-27(23(20)29)13-17-10-15(22(24)25)4-7-21(17)28/h2-7,10-12,20,26,28H,8-9,13H2,1H3,(H3,24,25)/t20-/s2
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3 -48.2n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13306
PNG
(4-Hydroxy-3-[3-(S)-(5-isoxazol-3-ylthiophene-2-yls...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3ccon3)C2=O)c1
Show InChI InChI=1/C19H19N5O5S2/c20-18(21)11-1-2-15(25)12(9-11)10-24-7-5-14(19(24)26)23-31(27,28)17-4-3-16(30-17)13-6-8-29-22-13/h1-4,6,8-9,14,23,25H,5,7,10H2,(H3,20,21)/t14-/s2
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3n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13283
PNG
(4-amino-3-({(3S)-3-[[(7-methoxy-2-naphthyl)sulfony...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2cc(ccc2N)C(N)=N)C1=O
Show InChI InChI=1/C24H27N5O4S/c1-28(34(31,32)20-7-4-15-3-6-19(33-2)12-17(15)13-20)22-9-10-29(24(22)30)14-18-11-16(23(26)27)5-8-21(18)25/h3-8,11-13,22H,9-10,14,25H2,1-2H3,(H3,26,27)/t22-/s2
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4 -47.5n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085406
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)/t17-,23-/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13303
PNG
(4-Amino-3-[2-oxo-3-(S)-(5-pyridin-3-ylthiophene-2-...)
Show SMILES NC(=N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1
Show InChI InChI=1/C21H22N6O3S2/c22-16-4-3-13(20(23)24)10-15(16)12-27-9-7-17(21(27)28)26-32(29,30)19-6-5-18(31-19)14-2-1-8-25-11-14/h1-6,8,10-11,17,26H,7,9,12,22H2,(H3,23,24)/t17-/s2
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6n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114541
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-imidazol-1...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C23H25N5O3/c1-15(20(23(30)31-2)13-16-4-3-5-18(12-16)21(24)25)27-22(29)17-6-8-19(9-7-17)28-11-10-26-14-28/h3-12,14-15,20H,13H2,1-2H3,(H3,24,25)(H,27,29)/t15-,20-/m1/s1
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6n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13281
PNG
(4-Amino-3-[3-(S)-(7-methoxynaphthalen-2-ylsulfonyl...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(ccc2N)C(N)=N)C1=O
Show InChI InChI=1/C23H25N5O4S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)27-21-8-9-28(23(21)29)13-17-10-15(22(25)26)4-7-20(17)24/h2-7,10-12,21,27H,8-9,13,24H2,1H3,(H3,25,26)/t21-/s2
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6 -46.5n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13279
PNG
(4-{[(3S)-3-[(7-methoxynaphthalene-2-)(methyl)sulfo...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2csc(c2)C(N)=N)C1=O
Show InChI InChI=1/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)/t19-/s2
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6.90 -46.1n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13305
PNG
(4-Amino-3-[3-(S)-(5-isoxazol-3-ylthiophene-2-ylsul...)
Show SMILES NC(=N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3ccon3)C2=O)c1
Show InChI InChI=1/C19H20N6O4S2/c20-13-2-1-11(18(21)22)9-12(13)10-25-7-5-15(19(25)26)24-31(27,28)17-4-3-16(30-17)14-6-8-29-23-14/h1-4,6,8-9,15,24H,5,7,10,20H2,(H3,21,22)/t15-/s2
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7n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114545
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)14-17-5-3-6-20(13-17)23(26)27)29-24(30)19-10-8-18(9-11-19)21-7-4-12-28-15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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8n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13288
PNG
(Sulfonamidopyrrolidinone 27 | methyl 2-(4-carbamim...)
Show SMILES COC(=O)COc1ccc(cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O)C(N)=N
Show InChI InChI=1/C26H28N4O7S/c1-35-20-6-3-16-4-7-21(13-18(16)12-20)38(33,34)29-22-9-10-30(26(22)32)14-19-11-17(25(27)28)5-8-23(19)37-15-24(31)36-2/h3-8,11-13,22,29H,9-10,14-15H2,1-2H3,(H3,27,28)/t22-/s2
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8 -45.7n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13288
PNG
(Sulfonamidopyrrolidinone 27 | methyl 2-(4-carbamim...)
Show SMILES COC(=O)COc1ccc(cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O)C(N)=N
Show InChI InChI=1/C26H28N4O7S/c1-35-20-6-3-16-4-7-21(13-18(16)12-20)38(33,34)29-22-9-10-30(26(22)32)14-19-11-17(25(27)28)5-8-23(19)37-15-24(31)36-2/h3-8,11-13,22,29H,9-10,14-15H2,1-2H3,(H3,27,28)/t22-/s2
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12 -44.8n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13282
PNG
(3-{[(3S)-3-[(7-methoxynaphthalene-2-)(methyl)sulfo...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1/C24H26N4O4S/c1-27(33(30,31)21-9-7-17-6-8-20(32-2)13-19(17)14-21)22-10-11-28(24(22)29)15-16-4-3-5-18(12-16)23(25)26/h3-9,12-14,22H,10-11,15H2,1-2H3,(H3,25,26)/t22-/s2
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22 -43.3n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114548
PNG
(2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1C
Show InChI InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
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36n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114543
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1[O-]
Show InChI InChI=1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
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36n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13298
PNG
(3-[2-Oxo-3-(S)-(5-pyridin-3-ylthiophene-2-ylsulfon...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1
Show InChI InChI=1/C21H21N5O3S2/c22-20(23)15-4-1-3-14(11-15)13-26-10-8-17(21(26)27)25-31(28,29)19-7-6-18(30-19)16-5-2-9-24-12-16/h1-7,9,11-12,17,25H,8,10,13H2,(H3,22,23)/t17-/s2
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41n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114546
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidaz...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)13-15-4-3-5-18(12-15)20(24)25)28-22(29)17-8-6-16(7-9-17)21-26-10-11-27-21/h3-12,14,19H,13H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)/t14-,19-/m1/s1
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46n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13280
PNG
(3-{[(3S)-3-[(7-methoxynaphthalene-2-)sulfonamido]-...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1/C23H24N4O4S/c1-31-19-7-5-16-6-8-20(13-18(16)12-19)32(29,30)26-21-9-10-27(23(21)28)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26H,9-10,14H2,1H3,(H3,24,25)/t21-/s2
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47 -41.4n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13301
PNG
(3-[3-(S)-(5-Isoxazol-3-ylthiophene-2-ylsulfonylami...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3ccon3)C2=O)c1
Show InChI InChI=1/C19H19N5O4S2/c20-18(21)13-3-1-2-12(10-13)11-24-8-6-15(19(24)25)23-30(26,27)17-5-4-16(29-17)14-7-9-28-22-14/h1-5,7,9-10,15,23H,6,8,11H2,(H3,20,21)/t15-/s2
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49n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114537
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C25H26N4O3/c1-16(21(25(31)32-2)15-17-6-5-7-20(14-17)23(26)27)29-24(30)19-11-9-18(10-12-19)22-8-3-4-13-28-22/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,21-/m1/s1
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51n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114540
PNG
(3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+](C)c1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)15-18-6-4-7-21(14-18)24(27)28)29-25(31)20-11-9-19(10-12-20)22-8-5-13-30(2)16-22/h4-14,16-17,23H,15H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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52n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13299
PNG
(3-[2-Oxo-3-(S)-(5-pyridin-4-ylthiophene-2-ylsulfon...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3ccncc3)C2=O)c1
Show InChI InChI=1/C21H21N5O3S2/c22-20(23)16-3-1-2-14(12-16)13-26-11-8-17(21(26)27)25-31(28,29)19-5-4-18(30-19)15-6-9-24-10-7-15/h1-7,9-10,12,17,25H,8,11,13H2,(H3,22,23)/t17-/s2
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55n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50085406
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)/t17-,23-/m1/s1
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69n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114544
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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76n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13293
PNG
(3-{[(3S)-2-oxo-3-{[4-(pyridin-4-yl)benzene]sulfona...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccncc3)C2=O)c1
Show InChI InChI=1/C23H23N5O3S/c24-22(25)19-3-1-2-16(14-19)15-28-13-10-21(23(28)29)27-32(30,31)20-6-4-17(5-7-20)18-8-11-26-12-9-18/h1-9,11-12,14,21,27H,10,13,15H2,(H3,24,25)/t21-/s2
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130n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114547
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+]([O-])c1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)14-17-5-3-6-20(13-17)23(26)27)28-24(30)19-10-8-18(9-11-19)21-7-4-12-29(32)15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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130n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13302
PNG
(4-fluoro-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-2...)
Show SMILES NC(=N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1
Show InChI InChI=1/C21H20FN5O3S2/c22-16-4-3-13(20(23)24)10-15(16)12-27-9-7-17(21(27)28)26-32(29,30)19-6-5-18(31-19)14-2-1-8-25-11-14/h1-6,8,10-11,17,26H,7,9,12H2,(H3,23,24)/t17-/s2
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130n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13297
PNG
(3-{[(3S)-2-oxo-3-{[5-(pyridin-2-yl)thiophene-2-]su...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3ccccn3)C2=O)c1
Show InChI InChI=1/C21H21N5O3S2/c22-20(23)15-5-3-4-14(12-15)13-26-11-9-17(21(26)27)25-31(28,29)19-8-7-18(30-19)16-6-1-2-10-24-16/h1-8,10,12,17,25H,9,11,13H2,(H3,22,23)/t17-/s2
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140n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13300
PNG
(3-{[(3S)-3-{[5-(2-methoxypyrimidin-4-yl)thiophene-...)
Show SMILES COc1nccc(n1)-c1ccc(s1)S(=O)(=O)N[C@H]1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1/C21H22N6O4S2/c1-31-21-24-9-7-15(25-21)17-5-6-18(32-17)33(29,30)26-16-8-10-27(20(16)28)12-13-3-2-4-14(11-13)19(22)23/h2-7,9,11,16,26H,8,10,12H2,1H3,(H3,22,23)/t16-/s2
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150n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13291
PNG
(3-{[(3S)-2-oxo-3-{[4-(pyridin-2-yl)benzene]sulfona...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccn3)C2=O)c1
Show InChI InChI=1/C23H23N5O3S/c24-22(25)18-5-3-4-16(14-18)15-28-13-11-21(23(28)29)27-32(30,31)19-9-7-17(8-10-19)20-6-1-2-12-26-20/h1-10,12,14,21,27H,11,13,15H2,(H3,24,25)/t21-/s2
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150 -38.6n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13290
PNG
(3-{[(3S)-2-oxo-3-[(4-phenylbenzene)sulfonamido]pyr...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)C2=O)c1
Show InChI InChI=1/C24H24N4O3S/c25-23(26)20-8-4-5-17(15-20)16-28-14-13-22(24(28)29)27-32(30,31)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-12,15,22,27H,13-14,16H2,(H3,25,26)/t22-/s2
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160 -38.4n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114542
PNG
(4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+](C)cc1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)16-18-5-4-6-22(15-18)24(27)28)29-25(31)21-9-7-19(8-10-21)20-11-13-30(2)14-12-20/h4-15,17,23H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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168n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114538
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidaz...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)/t14-,19-/m1/s1
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170n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13283
PNG
(4-amino-3-({(3S)-3-[[(7-methoxy-2-naphthyl)sulfony...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2cc(ccc2N)C(N)=N)C1=O
Show InChI InChI=1/C24H27N5O4S/c1-28(34(31,32)20-7-4-15-3-6-19(33-2)12-17(15)13-20)22-9-10-29(24(22)30)14-18-11-16(23(26)27)5-8-21(18)25/h3-8,11-13,22H,9-10,14,25H2,1-2H3,(H3,26,27)/t22-/s2
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189 -38.0n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13292
PNG
(3-{[(3S)-2-oxo-3-{[4-(pyridin-3-yl)benzene]sulfona...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3cccnc3)C2=O)c1
Show InChI InChI=1/C23H23N5O3S/c24-22(25)18-4-1-3-16(13-18)15-28-12-10-21(23(28)29)27-32(30,31)20-8-6-17(7-9-20)19-5-2-11-26-14-19/h1-9,11,13-14,21,27H,10,12,15H2,(H3,24,25)/t21-/s2
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210n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13281
PNG
(4-Amino-3-[3-(S)-(7-methoxynaphthalen-2-ylsulfonyl...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(ccc2N)C(N)=N)C1=O
Show InChI InChI=1/C23H25N5O4S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)27-21-8-9-28(23(21)29)13-17-10-15(22(25)26)4-7-20(17)24/h2-7,10-12,21,27H,8-9,13,24H2,1H3,(H3,25,26)/t21-/s2
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299 -36.9n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114539
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+]([O-])cc1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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301n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13286
PNG
(4-Hydroxy-3-[3-(S)-(7-methoxynaphthalen-2-ylsulfon...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(ccc2O)C(N)=N)C1=O
Show InChI InChI=1/C23H24N4O5S/c1-32-18-5-2-14-3-6-19(12-16(14)11-18)33(30,31)26-20-8-9-27(23(20)29)13-17-10-15(22(24)25)4-7-21(17)28/h2-7,10-12,20,26,28H,8-9,13H2,1H3,(H3,24,25)/t20-/s2
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305 -36.8n/an/an/an/an/a7.522



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13295
PNG
(4-(4-{[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-ox...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3cc[n+]([O-])cc3)C2=O)c1
Show InChI InChI=1/C23H23N5O4S/c24-22(25)19-3-1-2-16(14-19)15-27-11-10-21(23(27)29)26-33(31,32)20-6-4-17(5-7-20)18-8-12-28(30)13-9-18/h1-9,12-14,21,26H,10-11,15H2,(H3,24,25)/t21-/s2
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330n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50114545
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)14-17-5-3-6-20(13-17)23(26)27)29-24(30)19-10-8-18(9-11-19)21-7-4-12-28-15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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368n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin


Bioorg Med Chem Lett 12: 1671-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00213-5
BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
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