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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 1606   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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0.900 -51.1n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12596
PNG
(4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...)
Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1
Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2
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1.10 -50.6n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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1.30 -50.2n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12595
PNG
(4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-...)
Show SMILES OCCn1c(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc2cnccc12
Show InChI InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2
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3 -48.2n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12592
PNG
(3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1cccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)c1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
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18 -43.8n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine protease 1


(Bos taurus (bovine))
BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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69 -40.5n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine protease 1


(Bos taurus (bovine))
BDBM12596
PNG
(4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...)
Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1
Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2
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>2.90E+3>-31.3n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM12595
PNG
(4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-...)
Show SMILES OCCn1c(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc2cnccc12
Show InChI InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2
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>2.90E+3>-31.3n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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>2.90E+3>-31.3n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM12592
PNG
(3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1cccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)c1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
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>2.90E+3>-31.3n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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>3.00E+3>-31.2n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12592
PNG
(3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1cccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)c1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
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>4.00E+3>-30.5n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12596
PNG
(4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...)
Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1
Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2
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>4.00E+3>-30.5n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12595
PNG
(4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-...)
Show SMILES OCCn1c(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc2cnccc12
Show InChI InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2
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>4.00E+3>-30.5n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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>4.00E+3>-30.5n/an/an/an/an/a7.522



Aventis Pharma



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 46: 685-90 (2003)


Article DOI: 10.1021/jm0203837
BindingDB Entry DOI: 10.7270/Q2VH5M2S
More data for this
Ligand-Target Pair