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Compile Data Set for Download or QSAR

Found 598 hits of ki for UniProtKB: P00735   
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


(Bos taurus (Bovine))		BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/m1/s1
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 0.0960n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis

J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50291355
PNG
(1-[3-[4-amino(amineimino)methylphenyl]-2-(2-anthry...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0|
Show InChI InChI=1S/C30H33N5O3S/c31-29(33-32)22-11-9-21(10-12-22)17-28(30(36)35-15-5-1-2-6-16-35)34-39(37,38)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,34H,1-2,5-6,15-17,32H2,(H2,31,33)/t28-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin

Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin

Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50098235
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H33N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24-25,29-30H,4-5,8-9,16,27-28H2,1H3/t24-,25?/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.

J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50098236
PNG
(CHEMBL9415 | Naphthalene-2-sulfonic acid {1-[4-(am...)
Show SMILES NNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C26H33N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24-25,29-30H,1-2,5-6,15-17,27-28H2/t24-,25?/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.

J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50069297
PNG
(1-[3-[4-amino(amineimino)methylphenyl]-2-(2-naphth...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0|
Show InChI InChI=1S/C26H31N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,30H,1-2,5-6,15-17,28H2,(H2,27,29)/t24-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin

Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060017
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-2-(nap...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060036
PNG
(3-[(R)-3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-...)
Show SMILES CC1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060052
PNG
(3-[(S)-3-(4-Methanesulfonyl-piperazin-1-yl)-2-(nap...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m0/s1
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 3.30n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060014
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(naphtha...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)
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 3.30n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50069292
PNG
(CHEMBL156082 | N-ethyl-N-cyclopentyl-3-(4-hydrazon...)
Show SMILES CCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22|
Show InChI InChI=1S/C27H33N5O3S/c1-2-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-4-8-22(20)18-24/h3-4,7-8,11-16,18,23,25,31H,2,5-6,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin

Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060035
PNG
(4-[(R)-3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2...)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/t24-/m1/s1
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 4n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472462
PNG
(CHEMBL145664)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C27H34N6O5S2/c1-31(2)24-11-5-10-22-21(24)9-6-12-25(22)40(37,38)30-23(18-19-7-4-8-20(17-19)26(28)29)27(34)32-13-15-33(16-14-32)39(3,35)36/h4-12,17,23,30H,13-16,18H2,1-3H3,(H3,28,29)/t23-/m0/s1
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 4.20n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060027
PNG
(3-[2-(4-tert-Butyl-benzenesulfonylamino)-3-(4-meth...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O5S2/c1-25(2,3)20-8-10-21(11-9-20)37(34,35)28-22(17-18-6-5-7-19(16-18)23(26)27)24(31)29-12-14-30(15-13-29)36(4,32)33/h5-11,16,22,28H,12-15,17H2,1-4H3,(H3,26,27)
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 4.30n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472496
PNG
(CHEMBL358110)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O5S2/c1-25(2,3)20-8-10-21(11-9-20)37(34,35)28-22(17-18-6-5-7-19(16-18)23(26)27)24(31)29-12-14-30(15-13-29)36(4,32)33/h5-11,16,22,28H,12-15,17H2,1-4H3,(H3,26,27)/t22-/m0/s1
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 4.30n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472467
PNG
(CHEMBL344552)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C(=O)N1CCC(C)CC1
Show InChI InChI=1S/C26H36N4O3S/c1-18-12-14-30(15-13-18)25(31)23(17-19-6-5-7-20(16-19)24(27)28)29-34(32,33)22-10-8-21(9-11-22)26(2,3)4/h5-11,16,18,23,29H,12-15,17H2,1-4H3,(H3,27,28)/t23-/m0/s1
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 5n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082611
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C24H39FN6O3S/c1-24(2)15-18-5-3-7-20(21(18)29-16-24)35(33,34)30-19(6-4-12-28-23(26)27)22(32)31-13-9-17(8-11-25)10-14-31/h3,5,7,17,19,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)
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 5.70n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50442068
PNG
(CHEMBL2441057)
Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1
Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29)
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 6n/an/an/an/an/an/an/an/a



University of Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay

J Med Chem 56: 8696-711 (2013)


Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50072840
PNG
(CHEMBL346607 | N-[1-(4-Diaminomethyl-benzyl)-2-oxo...)
Show SMILES NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H33N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,26,30H,1,4-5,14-16,18,28-29H2,(H,31,33)
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 6n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant

J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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 6n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Bos taurus (Bovine))		BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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 6n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory Activity against bovine thrombin

J Med Chem 43: 3033-44 (2000)


BindingDB Entry DOI: 10.7270/Q20R9Q3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Bos taurus (Bovine))		BDBM50082575
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1
Show InChI InChI=1S/C24H38F2N6O3S/c1-24(2)14-17-5-3-7-19(21(17)30-15-24)36(34,35)31-18(6-4-10-29-23(27)28)22(33)32-11-8-16(9-12-32)13-20(25)26/h3,5,7,16,18,20,30-31H,4,6,8-15H2,1-2H3,(H4,27,28,29)
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 6n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50442068
PNG
(CHEMBL2441057)
Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1
Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29)
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 6n/an/an/an/an/an/an/an/a



University of Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay

J Med Chem 56: 8696-711 (2013)


Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472473
PNG
(CHEMBL358970)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC(C)CC1
Show InChI InChI=1S/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
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 6.20n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060033
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-2-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)
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 6.20n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060033
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-2-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)
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 6.20n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant

J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50098230
PNG
(CHEMBL9491 | N-[1-(4-Diaminomethyl-benzyl)-2-oxo-2...)
Show SMILES NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H33N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,26,30H,1,4-5,14-16,18,28-29H2,(H,31,33)/t24-/m1/s1
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 6.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.

J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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 6.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory effect against bovine thrombin

Bioorg Med Chem Lett 7: 769-774 (1997)


Article DOI: 10.1016/S0960-894X(97)00115-7
BindingDB Entry DOI: 10.7270/Q2B27V9F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Bos taurus (Bovine))		BDBM50082578
PNG
(6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...)
Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C24H38ClFN6O3S/c1-24(2)14-17-12-18(25)13-20(21(17)30-15-24)36(34,35)31-19(4-3-9-29-23(27)28)22(33)32-10-6-16(5-8-26)7-11-32/h12-13,16,19,30-31H,3-11,14-15H2,1-2H3,(H4,27,28,29)
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 6.60n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060039
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)
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 7.40n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472505
PNG
(CHEMBL141782)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1c(C)c(C)c2OC(C)(C)CCc2c1C)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m0/s1
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 7.40n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060045
PNG
(4-[(S)-3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2...)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)/t24-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060056
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N6O4S/c1-31(2)27(35)33-14-12-32(13-15-33)26(34)24(17-19-6-5-9-22(16-19)25(28)29)30-38(36,37)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,12-15,17H2,1-2H3,(H3,28,29)
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 8.80n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 9.60n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50592215
PNG
(CHEMBL5205860)
Show SMILES COc1ccc(c(OC)c1)-c1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C |r|
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 12n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114437
BindingDB Entry DOI: 10.7270/Q2KD22W8
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082579
PNG
(6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...)
Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1
Show InChI InChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)
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 12n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060054
PNG
(3-[2-[2-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-y...)
Show SMILES CC1(C)C2CCC1(CCS(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O)C(=O)C2 |TLB:37:36:1:5.4|
Show InChI InChI=1S/C26H39N5O6S2/c1-25(2)20-7-8-26(25,22(32)17-20)9-14-39(36,37)29-21(16-18-5-4-6-19(15-18)23(27)28)24(33)30-10-12-31(13-11-30)38(3,34)35/h4-6,15,20-21,29H,7-14,16-17H2,1-3H3,(H3,27,28)
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 12n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060029
PNG
(3-[(R)-3-(4-Acetyl-piperazin-1-yl)-2-(naphthalene-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m1/s1
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 12n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060046
PNG
(3-[(R)-2-[2-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept...)
Show SMILES CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O)C(=O)C2 |TLB:37:36:1:5.4|
Show InChI InChI=1S/C26H39N5O6S2/c1-25(2)20-7-8-26(25,22(32)17-20)9-14-39(36,37)29-21(16-18-5-4-6-19(15-18)23(27)28)24(33)30-10-12-31(13-11-30)38(3,34)35/h4-6,15,20-21,29H,7-14,16-17H2,1-3H3,(H3,27,28)/t20?,21-,26?/m1/s1
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 12n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472517
PNG
(CHEMBL342722)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCCCC
Show InChI InChI=1S/C24H27N3O4S/c1-2-3-13-31-24(28)22(15-17-7-6-10-20(14-17)23(25)26)27-32(29,30)21-12-11-18-8-4-5-9-19(18)16-21/h4-12,14,16,22,27H,2-3,13,15H2,1H3,(H3,25,26)/t22-/m0/s1
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 13n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472477
PNG
(CHEMBL357210)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)C[C@]12CC[C@]([H])(CC1=O)C2(C)C)C(=O)N1CCC(C)CC1 |THB:24:23:25:18.19|
Show InChI InChI=1S/C26H38N4O4S/c1-17-8-11-30(12-9-17)24(32)21(14-18-5-4-6-19(13-18)23(27)28)29-35(33,34)16-26-10-7-20(15-22(26)31)25(26,2)3/h4-6,13,17,20-21,29H,7-12,14-16H2,1-3H3,(H3,27,28)/t20-,21+,26-/m1/s1
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 14n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082583
PNG
(Acetic acid 2-{1-[5-guanidino-2-(3-methyl-1,2,3,4-...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(C)=O)CC1
Show InChI InChI=1S/C25H40N6O5S/c1-17-15-20-5-3-7-22(23(20)29-16-17)37(34,35)30-21(6-4-11-28-25(26)27)24(33)31-12-8-19(9-13-31)10-14-36-18(2)32/h3,5,7,17,19,21,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)
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 15n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50060031
PNG
(3-[(R)-3-(4-Methyl-piperazin-1-yl)-2-(naphthalene-...)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1
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 16n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50072846
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-1-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C26H30N4O3S/c1-18-12-14-30(15-13-18)26(31)23(17-19-6-4-9-21(16-19)25(27)28)29-34(32,33)24-11-5-8-20-7-2-3-10-22(20)24/h2-11,16,18,23,29H,12-15,17H2,1H3,(H3,27,28)
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 16n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant

J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472502
PNG
(CHEMBL358081)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCC(C)CC1
Show InChI InChI=1S/C26H30N4O3S/c1-18-12-14-30(15-13-18)26(31)23(17-19-6-4-9-21(16-19)25(27)28)29-34(32,33)24-11-5-8-20-7-2-3-10-22(20)24/h2-11,16,18,23,29H,12-15,17H2,1H3,(H3,27,28)/t23-/m0/s1
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 16n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472452
PNG
(CHEMBL343892)
Show SMILES COC(=O)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
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 17n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50072854
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES COC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)
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 17n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant

J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50029091
PNG
(CHEMBL3343299)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
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 18n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis

J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50472512
PNG
(CHEMBL1161247)
Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C[C@@H]1C(O)=O
Show InChI InChI=1S/C30H28N4O5S/c31-28(32)23-11-5-6-19(14-23)15-26(33-40(38,39)25-13-12-20-7-1-2-8-21(20)16-25)29(35)34-18-24-10-4-3-9-22(24)17-27(34)30(36)37/h1-14,16,26-27,33H,15,17-18H2,(H3,31,32)(H,36,37)/t26-,27+/m0/s1
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 18n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin

J Med Chem 42: 458-77 (1999)


Article DOI: 10.1021/jm981062r
BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
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