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Compile Data Set for Download or QSAR

Found 16 hits of ec50 for UniProtKB: P00734   
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))		BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human THRbeta expressed in green monkey CV1 cells after 24 hrs by luciferase assay

J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at GST-labelled THRbeta ( 202 to 461 residues) (unknown origin) incubated for 2 hrs in presence SRC1-2 co-activator peptide by Alpha...

J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/an/an/a 6.20n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human THRbeta expressed in CHO cells after 24 hrs by luciferase assay

J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046345
PNG
(2-{[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrol...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(O)=O)C=O
Show InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17-9-5-11-27(17)21(32)26-16(19(30)31)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,25,29)(H,26,32)(H,30,31)(H4,22,23,24)/t15?,16-,17?/m1/s1
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n/an/an/an/a 49n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046345
PNG
(2-{[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrol...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(O)=O)C=O
Show InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17-9-5-11-27(17)21(32)26-16(19(30)31)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,25,29)(H,26,32)(H,30,31)(H4,22,23,24)/t15?,16-,17?/m1/s1
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n/an/an/an/a 50n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046350
PNG
(1-(4-Cyclohexyl-4-oxo-butyryl)-pyrrolidine-2-carbo...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCC1CCCCC1)C=O
Show InChI InChI=1S/C21H35N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h14-17H,1-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046343
PNG
(1-(4-Oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxyli...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1)C=O
Show InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 390n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin was determined

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046343
PNG
(1-(4-Oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxyli...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1)C=O
Show InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 390n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin was determined

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046344
PNG
(1-(3-Oxo-3-phenyl-propionyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)Cc1ccccc1)C=O
Show InChI InChI=1S/C20H27N5O4/c21-20(22)23-10-4-8-15(13-26)24-18(28)16-9-5-11-25(16)19(29)17(27)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2,(H,24,28)(H4,21,22,23)
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n/an/an/an/a 590n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046347
PNG
(1-(4-Oxo-4-thiophen-2-yl-butyryl)-pyrrolidine-2-ca...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccsc1)C=O
Show InChI InChI=1S/C19H27N5O4S/c20-19(21)22-8-1-3-14(11-25)23-17(27)15-4-2-9-24(15)18(28)16(26)6-5-13-7-10-29-12-13/h7,10-12,14-15H,1-6,8-9H2,(H,23,27)(H4,20,21,22)
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n/an/an/an/a 590n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		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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n/an/an/an/a 750n/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Effective concentration against thrombin was determined

Bioorg Med Chem Lett 9: 2013-8 (1999)


BindingDB Entry DOI: 10.7270/Q26H4HXG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50046342
PNG
(2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)COc1ccccc1)C=O
Show InChI InChI=1S/C20H27N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12,14,16H,4-6,9-11,13H2,(H,24,28)(H4,21,22,23)
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n/an/an/an/a 840n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046346
PNG
(1-(2-Oxo-5-phenyl-pentanoyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCCc1ccccc1)C=O
Show InChI InChI=1S/C22H31N5O4/c23-22(24)25-13-5-10-17(15-28)26-20(30)18-11-6-14-27(18)21(31)19(29)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,26,30)(H4,23,24,25)
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n/an/an/an/a 880n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046348
PNG
(1-(4-Oxo-4-pyridin-3-yl-butyryl)-pyrrolidine-2-car...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCON1C(=O)C(=O)CCc1cccnc1)C=O
Show InChI InChI=1S/C19H26N6O5/c20-19(21)23-9-2-4-14(12-26)24-17(28)15-7-10-30-25(15)18(29)16(27)6-5-13-3-1-8-22-11-13/h1,3,8,11-12,14-15H,2,4-7,9-10H2,(H,24,28)(H4,20,21,23)
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n/an/an/an/a 1.17E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50391540
PNG
(CHEMBL2147469)
Show SMILES [#6]-[#6@H]-1-[#6]-[#6@H](-[#7](-[#6]-1)-[#6](=O)-[#6@@H](-[#6]-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#8])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] |r|
Show InChI InChI=1S/C31H44N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,19,22,25-27,38-41H,2-3,8,13-18H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22-,25+,26-,27+/m0/s1
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n/an/an/an/a 7.50E+3n/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of thrombin

J Nat Prod 75: 1546-52 (2012)


Article DOI: 10.1021/np300282a
BindingDB Entry DOI: 10.7270/Q2Z03979
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50046349
PNG
(1-(4-Cyclohexyl-butyryl)-pyrrolidine-2-carboxylic ...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)CCCC1CCCCC1)C=O
Show InChI InChI=1S/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 5.60E+4n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate

J Med Chem 36: 300-3 (1993)


BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair