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PubMed code 20148533

Compile data set for download or QSAR
Found 41 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50307877
PNG
((S)-1-((R)-2-amino-3-phenylpropanoyl)-N-(4-carbami...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1
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4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307875
PNG
((S)-1-((R)-2-amino-4,4-dimethylpentanoyl)-N-(4-car...)
Show SMILES CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C20H31N5O2/c1-20(2,3)11-15(21)19(27)25-10-4-5-16(25)18(26)24-12-13-6-8-14(9-7-13)17(22)23/h6-9,15-16H,4-5,10-12,21H2,1-3H3,(H3,22,23)(H,24,26)/t15-,16+/m1/s1
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11n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307874
PNG
((S)-1-((R)-2-amino-4-methylpentanoyl)-N-(4-carbami...)
Show SMILES CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C19H29N5O2/c1-3-12(2)16(20)19(26)24-10-4-5-15(24)18(25)23-11-13-6-8-14(9-7-13)17(21)22/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t12-,15+,16-/m1/s1
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20n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307876
PNG
((S)-1-((R)-2-amino-2-cyclohexylacetyl)-N-(4-carbam...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C21H31N5O2/c22-18(15-5-2-1-3-6-15)21(28)26-12-4-7-17(26)20(27)25-13-14-8-10-16(11-9-14)19(23)24/h8-11,15,17-18H,1-7,12-13,22H2,(H3,23,24)(H,25,27)/t17-,18+/m0/s1
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23n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307872
PNG
((S)-1-((R)-2-amino-3-methylbutanoyl)-N-(4-carbamim...)
Show SMILES CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C18H27N5O2/c1-11(2)15(19)18(25)23-9-3-4-14(23)17(24)22-10-12-5-7-13(8-6-12)16(20)21/h5-8,11,14-15H,3-4,9-10,19H2,1-2H3,(H3,20,21)(H,22,24)/t14-,15+/m0/s1
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70n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307857
PNG
((S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(3-chl...)
Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
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100n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307856
PNG
((S)-1-((R)-2-amino-2-cyclohexylacetyl)-N-(3-chloro...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C20H28ClN3O2/c21-16-9-4-6-14(12-16)13-23-19(25)17-10-5-11-24(17)20(26)18(22)15-7-2-1-3-8-15/h4,6,9,12,15,17-18H,1-3,5,7-8,10-11,13,22H2,(H,23,25)/t17-,18+/m0/s1
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150n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307873
PNG
((S)-1-((R)-2-amino-3,3-dimethylbutanoyl)-N-(4-carb...)
Show SMILES CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C19H29N5O2/c1-19(2,3)15(20)18(26)24-10-4-5-14(24)17(25)23-11-12-6-8-13(9-7-12)16(21)22/h6-9,14-15H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,23,25)/t14-,15-/m0/s1
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150n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307871
PNG
((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...)
Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
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180n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307858
PNG
((S)-1-((R)-2-amino-3-phenylpropanoyl)-N-(3-chlorob...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
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180n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307854
PNG
((S)-1-((R)-2-amino-4,4-dimethylpentanoyl)-N-(3-chl...)
Show SMILES CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C19H28ClN3O2/c1-19(2,3)11-15(21)18(25)23-9-5-8-16(23)17(24)22-12-13-6-4-7-14(20)10-13/h4,6-7,10,15-16H,5,8-9,11-12,21H2,1-3H3,(H,22,24)/t15-,16+/m1/s1
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410n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307855
PNG
((S)-1-((R)-2-amino-2-cyclopentylacetyl)-N-(3-chlor...)
Show SMILES N[C@H](C1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C19H26ClN3O2/c20-15-8-3-5-13(11-15)12-22-18(24)16-9-4-10-23(16)19(25)17(21)14-6-1-2-7-14/h3,5,8,11,14,16-17H,1-2,4,6-7,9-10,12,21H2,(H,22,24)/t16-,17+/m0/s1
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430n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307853
PNG
((S)-1-((R)-2-amino-4-methylpentanoyl)-N-(3-chlorob...)
Show SMILES CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H26ClN3O2/c1-3-12(2)16(20)18(24)22-9-5-8-15(22)17(23)21-11-13-6-4-7-14(19)10-13/h4,6-7,10,12,15-16H,3,5,8-9,11,20H2,1-2H3,(H,21,23)/t12-,15+,16-/m1/s1
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540n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307869
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
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750n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307852
PNG
((S)-1-((R)-2-amino-3,3-dimethylbutanoyl)-N-(3-chlo...)
Show SMILES CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H26ClN3O2/c1-18(2,3)15(20)17(24)22-9-5-8-14(22)16(23)21-11-12-6-4-7-13(19)10-12/h4,6-7,10,14-15H,5,8-9,11,20H2,1-3H3,(H,21,23)/t14-,15-/m0/s1
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920n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307863
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(3,3-dimethylbutan...)
Show SMILES CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C19H28N4O2/c1-19(2,3)11-16(24)23-10-4-5-15(23)18(25)22-12-13-6-8-14(9-7-13)17(20)21/h6-9,15H,4-5,10-12H2,1-3H3,(H3,20,21)(H,22,25)/t15-/m0/s1
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940n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307868
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropa...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)cc1 |r|
Show InChI InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
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1.17E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307867
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylprop...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1 |r|
Show InChI InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
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1.18E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307864
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl...)
Show SMILES CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C19H28N4O2/c1-3-13(2)11-17(24)23-10-4-5-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t13?,16-/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307870
PNG
((S)-1-((R)-2-aminopropanoyl)-N-(4-carbamimidoylben...)
Show SMILES C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C16H23N5O2/c1-10(17)16(23)21-8-2-3-13(21)15(22)20-9-11-4-6-12(7-5-11)14(18)19/h4-7,10,13H,2-3,8-9,17H2,1H3,(H3,18,19)(H,20,22)/t10-,13+/m1/s1
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1.42E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307865
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(2-cyclopentylacet...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H28N4O2/c21-19(22)16-9-7-15(8-10-16)13-23-20(26)17-6-3-11-24(17)18(25)12-14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
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1.64E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307851
PNG
((S)-1-((R)-2-amino-3-methylbutanoyl)-N-(3-chlorobe...)
Show SMILES CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C17H24ClN3O2/c1-11(2)15(19)17(23)21-8-4-7-14(21)16(22)20-10-12-5-3-6-13(18)9-12/h3,5-6,9,11,14-15H,4,7-8,10,19H2,1-2H3,(H,20,22)/t14-,15+/m0/s1
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2.54E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307866
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(2-cyclohexylacety...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1 |r|
Show InChI InChI=1S/C21H30N4O2/c22-20(23)17-10-8-16(9-11-17)14-24-21(27)18-7-4-12-25(18)19(26)13-15-5-2-1-3-6-15/h8-11,15,18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
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3.61E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307862
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-(3-methylbutanoyl)...)
Show SMILES CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C18H26N4O2/c1-12(2)10-16(23)22-9-3-4-15(22)18(24)21-11-13-5-7-14(8-6-13)17(19)20/h5-8,12,15H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,24)/t15-/m0/s1
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3.81E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307861
PNG
((S)-1-butyryl-N-(4-carbamimidoylbenzyl)pyrrolidine...)
Show SMILES CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307850
PNG
((S)-1-((R)-2-aminobutanoyl)-N-(3-chlorobenzyl)pyrr...)
Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
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6.81E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307848
PNG
((S)-1-(2-aminoacetyl)-N-(3-chlorobenzyl)pyrrolidin...)
Show SMILES NCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C14H18ClN3O2/c15-11-4-1-3-10(7-11)9-17-14(20)12-5-2-6-18(12)13(19)8-16/h1,3-4,7,12H,2,5-6,8-9,16H2,(H,17,20)/t12-/m0/s1
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8.08E+3n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307846
PNG
((S)-N-(3-chlorobenzyl)-1-(3-cyclohexylpropanoyl)py...)
Show SMILES Clc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)c1 |r|
Show InChI InChI=1S/C21H29ClN2O2/c22-18-9-4-8-17(14-18)15-23-21(26)19-10-5-13-24(19)20(25)12-11-16-6-2-1-3-7-16/h4,8-9,14,16,19H,1-3,5-7,10-13,15H2,(H,23,26)/t19-/m0/s1
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2.97E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307849
PNG
((S)-1-((R)-2-aminopropanoyl)-N-(3-chlorobenzyl)pyr...)
Show SMILES C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C15H20ClN3O2/c1-10(17)15(21)19-7-3-6-13(19)14(20)18-9-11-4-2-5-12(16)8-11/h2,4-5,8,10,13H,3,6-7,9,17H2,1H3,(H,18,20)/t10-,13+/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307844
PNG
((S)-N-(3-chlorobenzyl)-1-(2-cyclohexylacetyl)pyrro...)
Show SMILES Clc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)c1 |r|
Show InChI InChI=1S/C20H27ClN2O2/c21-17-9-4-8-16(12-17)14-22-20(25)18-10-5-11-23(18)19(24)13-15-6-2-1-3-7-15/h4,8-9,12,15,18H,1-3,5-7,10-11,13-14H2,(H,22,25)/t18-/m0/s1
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3.45E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307860
PNG
((S)-N-(4-carbamimidoylbenzyl)-1-propionylpyrrolidi...)
Show SMILES CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C16H22N4O2/c1-2-14(21)20-9-3-4-13(20)16(22)19-10-11-5-7-12(8-6-11)15(17)18/h5-8,13H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)/t13-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307859
PNG
((S)-1-acetyl-N-(4-carbamimidoylbenzyl)pyrrolidine-...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C15H20N4O2/c1-10(20)19-8-2-3-13(19)15(21)18-9-11-4-6-12(7-5-11)14(16)17/h4-7,13H,2-3,8-9H2,1H3,(H3,16,17)(H,18,21)/t13-/m0/s1
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5.61E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50307843
PNG
((S)-N-(3-chlorobenzyl)-1-(2-cyclopentylacetyl)pyrr...)
Show SMILES Clc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)c1 |r|
Show InChI InChI=1S/C19H25ClN2O2/c20-16-8-3-7-15(11-16)13-21-19(24)17-9-4-10-22(17)18(23)12-14-5-1-2-6-14/h3,7-8,11,14,17H,1-2,4-6,9-10,12-13H2,(H,21,24)/t17-/m0/s1
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7.24E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307845
PNG
((S)-N-(3-chlorobenzyl)-1-(3-cyclopentylpropanoyl)p...)
Show SMILES Clc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)c1 |r|
Show InChI InChI=1S/C20H27ClN2O2/c21-17-8-3-7-16(13-17)14-22-20(25)18-9-4-12-23(18)19(24)11-10-15-5-1-2-6-15/h3,7-8,13,15,18H,1-2,4-6,9-12,14H2,(H,22,25)/t18-/m0/s1
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9.29E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307847
PNG
((S)-N-(3-chlorobenzyl)-1-(3-phenylpropanoyl)pyrrol...)
Show SMILES Clc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)c1 |r|
Show InChI InChI=1S/C21H23ClN2O2/c22-18-9-4-8-17(14-18)15-23-21(26)19-10-5-13-24(19)20(25)12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19H,5,10-13,15H2,(H,23,26)/t19-/m0/s1
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9.43E+4n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307842
PNG
((S)-N-(3-chlorobenzyl)-1-(4-methylpentanoyl)pyrrol...)
Show SMILES CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H25ClN2O2/c1-3-13(2)10-17(22)21-9-5-8-16(21)18(23)20-12-14-6-4-7-15(19)11-14/h4,6-7,11,13,16H,3,5,8-10,12H2,1-2H3,(H,20,23)/t13?,16-/m0/s1
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1.09E+5n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307840
PNG
((S)-N-(3-chlorobenzyl)-1-(3-methylbutanoyl)pyrroli...)
Show SMILES CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C17H23ClN2O2/c1-12(2)9-16(21)20-8-4-7-15(20)17(22)19-11-13-5-3-6-14(18)10-13/h3,5-6,10,12,15H,4,7-9,11H2,1-2H3,(H,19,22)/t15-/m0/s1
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1.55E+5n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307839
PNG
((S)-1-butyryl-N-(3-chlorobenzyl)pyrrolidine-2-carb...)
Show SMILES CCCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C16H21ClN2O2/c1-2-5-15(20)19-9-4-8-14(19)16(21)18-11-12-6-3-7-13(17)10-12/h3,6-7,10,14H,2,4-5,8-9,11H2,1H3,(H,18,21)/t14-/m0/s1
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3.22E+5n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307838
PNG
((S)-N-(3-chlorobenzyl)-1-propionylpyrrolidine-2-ca...)
Show SMILES CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C15H19ClN2O2/c1-2-14(19)18-8-4-7-13(18)15(20)17-10-11-5-3-6-12(16)9-11/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,17,20)/t13-/m0/s1
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4.44E+5n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307841
PNG
((S)-N-(3-chlorobenzyl)-1-(3,3-dimethylbutanoyl)pyr...)
Show SMILES CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H25ClN2O2/c1-18(2,3)11-16(22)21-9-5-8-15(21)17(23)20-12-13-6-4-7-14(19)10-13/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,23)/t15-/m0/s1
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Article
PubMed
4.84E+5n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307837
PNG
((S)-N-(3-chlorobenzyl)-1-acetylpyrrolidine-2-carbo...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C14H17ClN2O2/c1-10(18)17-7-3-6-13(17)14(19)16-9-11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,19)/t13-/m0/s1
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PubMed
1.46E+6n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin by standard kinetic photometric assay


J Med Chem 53: 2126-35 (2010)


Article DOI: 10.1021/jm9016416
BindingDB Entry DOI: 10.7270/Q2VT1S7P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%