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Compile Data Set for Download or QSAR

Found 3815 hits of ic50 data for polymerid = 334,50005685,5525,8073   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50125842
PNG
(5-amino(imino)methylamino-2-[1-[2-amino-3-phenyl-(...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1
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n/an/a 0.00170n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against human thrombin


J Med Chem 46: 1165-79 (2003)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254888
PNG
(US9493472, 11)
Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C
Show InChI InChI=1/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20+,25?/s2
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n/an/a 0.0100n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254889
PNG
(US9493472, 12)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CC(C)O)OC[C@H]1C
Show InChI InChI=1/C26H31ClFN3O5/c1-15-13-35-26(3,11-16(2)32)14-31(15)24(33)18-9-20-23(22(10-18)34-4)36-25(29-20)30-21(12-28)17-6-5-7-19(27)8-17/h5-10,15-16,21,32H,11-14H2,1-4H3,(H,29,30)/t15-,16?,21?,26?/s2
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n/an/a 0.100n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50096624
PNG
(3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...)
Show SMILES CCCCOC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C28H40N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,20-23,25H,2-3,9-18,29H2,1H3,(H,30,35)/t20-,21-,22-,23-,25?/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



BioChem Pharma Inc.

Curated by ChEMBL


Assay Description
In vitro activity of the compound against human alpha thrombin was determined


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50063555
PNG
(1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...)
Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19-,22-,23?,25?
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 41: 1011-3 (1998)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254905
PNG
(US9493472, 27)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(N[C@H](CF)c3cccc(Cl)c3)nc2c1
Show InChI InChI=1/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20-/s2
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n/an/a 0.160n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254904
PNG
(US9493472, 26)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1
Show InChI InChI=1/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20?/s2
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n/an/a 0.190n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254886
PNG
(US9493472, 9)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C
Show InChI InChI=1/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20?,25?/s2
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n/an/a 0.200n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254896
PNG
(US9493472, 18)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@H]1C1CC(O)C1
Show InChI InChI=1/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254895
PNG
(US9493472, 17)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1C1CC(O)C1
Show InChI InChI=1/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22+/s2
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n/an/a 0.370n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254911
PNG
(US9493472, 33)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C
Show InChI InChI=1/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)/t13?,18-/s2
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n/an/a 0.380n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50289560
PNG
(CHEMBL289389 | N-((S)-1-Carbamimidoyl-2-hydroxy-pi...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C21H28N6O5S/c1-14-9-10-17(25-33(31,32)13-15-6-3-2-4-7-15)20(30)27(14)12-18(28)24-16-8-5-11-26(19(16)29)21(22)23/h2-4,6-7,9-10,16,19,25,29H,5,8,11-13H2,1H3,(H3,22,23)(H,24,28)/t16-,19?/m0/s1
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n/an/a 0.467n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required to inhibit human thrombin enzyme was determined


Bioorg Med Chem Lett 7: 1543-1548 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254894
PNG
(US9493472, 16)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1
Show InChI InChI=1/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)
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n/an/a 0.470n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076074
PNG
(1N-[1-amino(imino)methyl-6-hydroxy-(5S)-tetrahydro...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
Show InChI InChI=1S/C20H26N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-4,6-7,9-10,15,19,24,29H,5,8,11-13H2,(H3,21,22)(H,23,27)/t15-,19?/m0/s1
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n/an/a 0.505n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076074
PNG
(1N-[1-amino(imino)methyl-6-hydroxy-(5S)-tetrahydro...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
Show InChI InChI=1S/C20H26N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-4,6-7,9-10,15,19,24,29H,5,8,11-13H2,(H3,21,22)(H,23,27)/t15-,19?/m0/s1
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n/an/a 0.505n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required to inhibit human thrombin enzyme was determined


Bioorg Med Chem Lett 7: 1543-1548 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254907
PNG
(US9493472, 29 | US9493472, 30 | US9493472, 31)
Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1
Show InChI InChI=1/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/s2
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n/an/a 0.540n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054487
PNG
(CHEMBL342914 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Show InChI InChI=1S/C24H36N6O5S/c25-24(26)30-12-6-9-19(14-30)13-20(16-31)27-22(32)15-29-11-5-4-10-21(23(29)33)28-36(34,35)17-18-7-2-1-3-8-18/h1-3,7-8,16,19-21,28H,4-6,9-15,17H2,(H3,25,26)(H,27,32)/t19?,20-,21-/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Corvas International Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054486
PNG
(CHEMBL141424 | N-[(S)-1-((S)-1-Carbamimidoyl-piper...)
Show SMILES NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Show InChI InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19-,20-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Corvas International Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054498
PNG
((R)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C1O)C(N)=N
Show InChI InChI=1S/C22H33N5O3/c1-25-17(13-14-7-3-2-4-8-14)22(30)27-12-6-11-18(27)21(29)26-16-10-5-9-15(19(16)28)20(23)24/h2-4,7-8,15-19,25,28H,5-6,9-13H2,1H3,(H3,23,24)(H,26,29)/t15?,16-,17+,18+,19?/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254910
PNG
(US9493472, 32)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C
Show InChI InChI=1/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)
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US Patent
n/an/a 0.700n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054484
PNG
(CHEMBL344204 | CVS-1778 | N-((S)-1-Formyl-4-guanid...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C=O
Show InChI InChI=1S/C21H32N6O5S/c22-21(23)24-11-6-9-17(14-28)25-19(29)13-27-12-5-4-10-18(20(27)30)26-33(31,32)15-16-7-2-1-3-8-16/h1-3,7-8,14,17-18,26H,4-6,9-13,15H2,(H,25,29)(H4,22,23,24)/t17-,18-/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Corvas International Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073429
PNG
(CHEMBL82032 | CHEMBL84575 | N-((S)-1-Carbamimidoyl...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H32N6O5S/c22-21(23)27-12-6-10-16(20(27)30)24-18(28)13-26-11-5-4-9-17(19(26)29)25-33(31,32)14-15-7-2-1-3-8-15/h1-3,7-8,16-17,20,25,30H,4-6,9-14H2,(H3,22,23)(H,24,28)/t16-,17-,20?/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against Coagulation factor II


Bioorg Med Chem Lett 7: 2421-2426 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054493
PNG
(CHEMBL343805 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C22H33N5O5S/c23-21(24)16-9-6-11-17(20(16)29)25-19(28)13-27-12-5-4-10-18(22(27)30)26-33(31,32)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,20,26,29H,4-6,9-14H2,(H3,23,24)(H,25,28)/t16?,17-,18-,20?/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50073429
PNG
(CHEMBL82032 | CHEMBL84575 | N-((S)-1-Carbamimidoyl...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H32N6O5S/c22-21(23)27-12-6-10-16(20(27)30)24-18(28)13-26-11-5-4-9-17(19(26)29)25-33(31,32)14-15-7-2-1-3-8-15/h1-3,7-8,16-17,20,25,30H,4-6,9-14H2,(H3,22,23)(H,24,28)/t16-,17-,20?/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against human enzyme thrombin


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254892
PNG
(US9493472, 15)
Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@@H]1CCO
Show InChI InChI=1/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14?,18-,20-/s2
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n/an/a 0.720n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50287790
PNG
((2S,4R)-1-Acetyl-4-benzyloxy-pyrrolidine-2-carboxy...)
Show SMILES CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl)OCc1ccccc1
Show InChI InChI=1S/C21H30ClN5O4/c1-14(28)27-12-16(31-13-15-6-3-2-4-7-15)10-18(27)20(30)26-17(19(29)11-22)8-5-9-25-21(23)24/h2-4,6-7,16-18H,5,8-13H2,1H3,(H,26,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 6: 2225-2230 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50191108
PNG
(CHEMBL3974458)
Show SMILES CCn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1cccc(C)n1
Show InChI InChI=1S/C27H29N7O3/c1-3-33-22-12-9-19(27(37)34(14-13-25(35)36)23-6-4-5-17(2)31-23)15-21(22)32-24(33)16-30-20-10-7-18(8-11-20)26(28)29/h4-12,15,30H,3,13-14,16H2,1-2H3,(H3,28,29)(H,35,36)
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n/an/a 0.920n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin pre-incubated for 10 mins before Ac-FVR-AMC substrate addition and measured after 10 mins by fluorescence based assay


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50114263
PNG
(((R)-2-{(S)-2-[(5-Carbamimidoyl-thiophen-2-ylmethy...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1
Show InChI InChI=1S/C22H31N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h4,7-9,14,16-17,25H,1-3,5-6,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
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n/an/a 0.980n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2641-7 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254897
PNG
(US9493472, 19)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@@H](C)OC[C@@H]1C1CC(O)C1
Show InChI InChI=1/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/s2
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n/an/a 0.980n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50182198
PNG
(((R)-2-{(S)-2-[(5-carbamimidoyl-thiophen-2-ylmethy...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1
Show InChI InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin by chromogenic assay


Bioorg Med Chem Lett 16: 2648-53 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32881
PNG
(MLS000706208 | SMR000288260 | [3-(2-furanyl)-5-(me...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33836
PNG
(3-(2-furyl)-1-(3-pyridinylcarbonyl)-N-(2-thienylme...)
Show SMILES O=C(c1cccnc1)n1nc(nc1NCc1cccs1)-c1ccco1
Show InChI InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50072741
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)N1CCC(CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thrombin(FIIa)


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50063047
PNG
(CHEMBL3398148)
Show SMILES C\C(=N\O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C19H22N2O5S/c1-13(20-23)16-7-5-6-8-17(16)21-27(24,25)15-11-9-14(10-12-15)26-18(22)19(2,3)4/h5-12,21,23H,1-4H3/b20-13-
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n/an/a>1n/an/an/an/an/an/a



Chang Gung University

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using Benzoyl-Phe-Val-Arg-7-amido-4-methylcoumarin hydrochloride by spectrophotometry


Bioorg Med Chem 23: 1123-34 (2015)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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n/an/a>1n/an/an/an/an/an/a



Chang Gung University

Curated by ChEMBL


Assay Description
Inhibition of bovine plasma thrombin using Benzoyl-Phe-Val-Arg-7-amido-4-methylcoumarin hydrochloride by spectrophotometry


Bioorg Med Chem 23: 1123-34 (2015)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50072741
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)N1CCC(CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50182201
PNG
(((R)-2-{(S)-2-[(6-carbamimidoyl-pyridin-3-ylmethyl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1
Show InChI InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2641-7 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50114263
PNG
(((R)-2-{(S)-2-[(5-Carbamimidoyl-thiophen-2-ylmethy...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1
Show InChI InChI=1S/C22H31N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h4,7-9,14,16-17,25H,1-3,5-6,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin by chromogenic assay


Bioorg Med Chem Lett 16: 2648-53 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33812
PNG
(1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-t...)
Show SMILES CCC(=O)n1nc(nc1NCc1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254882
PNG
(US9493472, 5)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(C)OCC1CO
Show InChI InChI=1/C24H27ClFN3O5/c1-24(2)13-29(17(11-30)12-33-24)22(31)15-8-18-21(20(9-15)32-3)34-23(27-18)28-19(10-26)14-5-4-6-16(25)7-14/h4-9,17,19,30H,10-13H2,1-3H3,(H,27,28)/t17?,19-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071695
PNG
((S)-1-[((2R,3S)-1-Carbamimidoyl-2-hydroxy-piperidi...)
Show SMILES CCOC(=O)[C@@]1(CCCN(CC(=O)N[C@H]2CCCN([C@@H]2O)C(N)=N)C1=O)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H34N6O7S/c1-2-36-21(33)23(27-37(34,35)15-16-8-4-3-5-9-16)11-7-12-28(20(23)32)14-18(30)26-17-10-6-13-29(19(17)31)22(24)25/h3-5,8-9,17,19,27,31H,2,6-7,10-15H2,1H3,(H3,24,25)(H,26,30)/t17-,19+,23-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was evaluated against thrombin (FIIa)


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254907
PNG
(US9493472, 29 | US9493472, 30 | US9493472, 31)
Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1
Show InChI InChI=1/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/s2
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n/an/a 1.10n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054492
PNG
((S)-4-[(R)-2-((S)-3-Carbamimidoyl-2-hydroxy-cycloh...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C1O)C(N)=N
Show InChI InChI=1S/C25H43N5O6/c1-4-8-15(9-5-2)23(33)29-18(14-20(31)36-3)25(35)30-13-7-12-19(30)24(34)28-17-11-6-10-16(21(17)32)22(26)27/h15-19,21,32H,4-14H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)/t16?,17-,18-,19+,21?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50291004
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054494
PNG
(2-({(S)-1-[((S)-3-Carbamimidoyl-2-hydroxy-cyclohex...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C2O)C(N)=N)C1=O
Show InChI InChI=1S/C24H35N5O7S/c1-36-24(33)16-8-3-2-7-15(16)14-37(34,35)28-19-10-4-5-12-29(23(19)32)13-20(30)27-18-11-6-9-17(21(18)31)22(25)26/h2-3,7-8,17-19,21,28,31H,4-6,9-14H2,1H3,(H3,25,26)(H,27,30)/t17?,18-,19-,21?/m0/s1
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n/an/a 1.12n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50054482
PNG
((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbam...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)/t17-,18-,19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Corvas International Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM254890
PNG
(US9493472, 13)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1CCO
Show InChI InChI=1/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)
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n/an/a 1.20n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...


Citation and Details
More data for this
Ligand-Target Pair
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