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Compile Data Set for Download or QSAR

Found 82 hits Enz. Inhib. hit(s) with all data for entry = 50002379   
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))		BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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 0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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 0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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 0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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 0.00150n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50457929
PNG
(CHEMBL104951)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50457933
PNG
(CHEMBL327265)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50457929
PNG
(CHEMBL104951)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50457933
PNG
(CHEMBL327265)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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 0.0130n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2765 as substrate after 30 mins by spectrophotometric method

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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 0.0420n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 0.5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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 0.800n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50124086
PNG
(2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
Show InChI InChI=1S/C22H23N7O2/c1-15-11-28-21(25-9-6-17-4-2-3-7-23-17)22(31)29(15)14-20(30)27-12-18-10-16-5-8-24-19(16)13-26-18/h2-5,7-8,10-11,13,24H,6,9,12,14H2,1H3,(H,25,28)(H,27,30)
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 1.20n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50124093
PNG
(CHEMBL355730 | N-(1H-Indol-5-ylmethyl)-2-[6-methyl...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H24N6O2/c1-16-13-28-22(26-11-8-19-4-2-3-9-24-19)23(31)29(16)15-21(30)27-14-17-5-6-20-18(12-17)7-10-25-20/h2-7,9-10,12-13,25H,8,11,14-15H2,1H3,(H,26,28)(H,27,30)
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 1.60n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123481
PNG
(2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylam...)
Show SMILES Fc1cccnc1CNC(=O)Cn1c(cnc(NCC(F)(F)c2ccccn2)c1=O)C#N
Show InChI InChI=1S/C20H16F3N7O2/c21-14-4-3-7-25-15(14)10-27-17(31)11-30-13(8-24)9-28-18(19(30)32)29-12-20(22,23)16-5-1-2-6-26-16/h1-7,9H,10-12H2,(H,27,31)(H,28,29)
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 2.30n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126302
PNG
(2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINY...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2F)c1=O
Show InChI InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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 2.30n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50126298
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ncccc2Cl)c1=O
Show InChI InChI=1S/C19H16Cl2F2N6O3/c20-12-4-3-6-24-13(12)8-25-16(30)10-28-15(21)9-26-17(18(28)31)27-11-19(22,23)14-5-1-2-7-29(14)32/h1-7,9H,8,10-11H2,(H,25,30)(H,26,27)
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 2.90n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126316
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ncccc2F)c1=O
Show InChI InChI=1S/C19H16ClF3N6O3/c20-15-9-26-17(27-11-19(22,23)14-5-1-2-7-29(14)32)18(31)28(15)10-16(30)25-8-13-12(21)4-3-6-24-13/h1-7,9H,8,10-11H2,(H,25,30)(H,26,27)
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 3.10n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50124092
PNG
(2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
Show InChI InChI=1S/C23H24N6O2/c1-16-12-28-22(25-9-7-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-13-19-11-18-8-10-24-20(18)14-26-19/h2-6,8,10-12,14,24H,7,9,13,15H2,1H3,(H,25,28)(H,27,30)
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 3.70n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123491
PNG
(2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
Show InChI InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
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 4.20n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50123494
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES Fc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
Show InChI InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
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 5.20n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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 16n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using S-2222 as substrate after 30 mins by spectrophotometric method

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50124097
PNG
(CHEMBL422387 | N-(1H-Indol-5-ylmethyl)-2-(6-methyl...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C24H25N5O2/c1-17-14-28-23(26-11-9-18-5-3-2-4-6-18)24(31)29(17)16-22(30)27-15-19-7-8-21-20(13-19)10-12-25-21/h2-8,10,12-14,25H,9,11,15-16H2,1H3,(H,26,28)(H,27,30)
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 18n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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 300n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S-2366 as substrate after 30 mins by spectrophotometric method

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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 800n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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 1.80E+3n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 3.20E+3n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50124092
PNG
(2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
Show InChI InChI=1S/C23H24N6O2/c1-16-12-28-22(25-9-7-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-13-19-11-18-8-10-24-20(18)14-26-19/h2-6,8,10-12,14,24H,7,9,13,15H2,1H3,(H,25,28)(H,27,30)
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 9.50E+4n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50124097
PNG
(CHEMBL422387 | N-(1H-Indol-5-ylmethyl)-2-(6-methyl...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C24H25N5O2/c1-17-14-28-23(26-11-9-18-5-3-2-4-6-18)24(31)29(17)16-22(30)27-15-19-7-8-21-20(13-19)10-12-25-21/h2-8,10,12-14,25H,9,11,15-16H2,1H3,(H,26,28)(H,27,30)
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>1.00E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50124086
PNG
(2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1
Show InChI InChI=1S/C22H23N7O2/c1-15-11-28-21(25-9-6-17-4-2-3-7-23-17)22(31)29(15)14-20(30)27-12-18-10-16-5-8-24-19(16)13-26-18/h2-5,7-8,10-11,13,24H,6,9,12,14H2,1H3,(H,25,28)(H,27,30)
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 2.00E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50123494
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES Fc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
Show InChI InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
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 2.02E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50123481
PNG
(2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylam...)
Show SMILES Fc1cccnc1CNC(=O)Cn1c(cnc(NCC(F)(F)c2ccccn2)c1=O)C#N
Show InChI InChI=1S/C20H16F3N7O2/c21-14-4-3-7-25-15(14)10-27-17(31)11-30-13(8-24)9-28-18(19(30)32)29-12-20(22,23)16-5-1-2-6-26-16/h1-7,9H,10-12H2,(H,27,31)(H,28,29)
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 2.13E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50123491
PNG
(2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
Show InChI InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
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 2.52E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50124093
PNG
(CHEMBL355730 | N-(1H-Indol-5-ylmethyl)-2-[6-methyl...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H24N6O2/c1-16-13-28-22(26-11-8-19-4-2-3-9-24-19)23(31)29(16)15-21(30)27-14-17-5-6-20-18(12-17)7-10-25-20/h2-7,9-10,12-13,25H,8,11,14-15H2,1H3,(H,26,28)(H,27,30)
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 2.90E+5n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112083
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)c1ccccc1
Show InChI InChI=1S/C26H26N6O3/c1-31-22-12-9-18(26(35)32(14-13-24(33)34)20-5-3-2-4-6-20)15-21(22)30-23(31)16-29-19-10-7-17(8-11-19)25(27)28/h2-12,15,29H,13-14,16H2,1H3,(H3,27,28)(H,33,34)
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n/an/a 5.40n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
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 9.30n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112085
PNG
(CHEMBL298500 | [{2-[(4-Carbamimidoyl-phenylamino)-...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C27H25N7O4S/c1-33-22-12-11-20(14-21(22)32-24(33)15-31-19-9-7-18(8-10-19)27(28)29)34(16-25(35)36)39(37,38)23-6-2-4-17-5-3-13-30-26(17)23/h2-14,31H,15-16H2,1H3,(H3,28,29)(H,35,36)
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n/an/a 11n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14593
PNG
(3-amino-5-[1-({[(4-carbamimidoylphenyl)methyl]carb...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cc(N)cc(c2)C(O)=O)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H26ClN7O4/c1-12(2)30-22-23(34)32(11-18(33)29-10-13-3-5-14(6-4-13)21(27)28)19(20(25)31-22)15-7-16(24(35)36)9-17(26)8-15/h3-9,12H,10-11,26H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)(H,35,36)
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n/an/a 16n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as s...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14543
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
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n/an/a 20n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as s...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112073
PNG
(CHEMBL417360 | [{2-[2-(4-Carbamimidoyl-phenyl)-eth...)
Show SMILES Cn1c(CCc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C28H26N6O4S/c1-33-23-13-12-21(16-22(23)32-25(33)14-9-18-7-10-20(11-8-18)28(29)30)34(17-26(35)36)39(37,38)24-6-2-4-19-5-3-15-31-27(19)24/h2-8,10-13,15-16H,9,14,17H2,1H3,(H3,29,30)(H,35,36)
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n/an/a 32n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14497
PNG
(2-Pyridone 14b | N-[(4-carbamimidoylphenyl)methyl]...)
Show SMILES CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-14(2)30-20-7-8-21(17-9-18(25)11-19(26)10-17)31(24(20)33)13-22(32)29-12-15-3-5-16(6-4-15)23(27)28/h3-11,14,30H,12-13,25-26H2,1-2H3,(H3,27,28)(H,29,32)
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n/an/a 52n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble tissue factor (1 to 219 residues) expressed in Escherichia coli/recombinant human factor 7a using N-methylsul...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112081
PNG
(CHEMBL51528 | [[2-(4-Carbamimidoyl-phenoxymethyl)-...)
Show SMILES Cn1c(COc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C27H24N6O5S/c1-32-22-12-9-19(14-21(22)31-24(32)16-38-20-10-7-18(8-11-20)27(28)29)33(15-25(34)35)39(36,37)23-6-2-4-17-5-3-13-30-26(17)23/h2-14H,15-16H2,1H3,(H3,28,29)(H,34,35)
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n/an/a 58n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14498
PNG
(CHEMBL75084 | N-[(4-carbamimidoylphenyl)methyl]-2-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36)
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n/an/a 160n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nitroaniline dihydrochloride as substrate after 60 mins

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))		BDBM50457934
PNG
(CHEMBL23430)
Show SMILES NC(=N)c1ccc(CC(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)
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n/an/a 169n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human trypsin

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM50457932
PNG
(CHEMBL4202662)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C32H36N8O5S2/c33-32(34)37-16-8-14-25(28(41)31-36-17-18-46-31)38-29(42)26(20-23-11-7-15-35-21-23)39-30(43)27(19-22-9-3-1-4-10-22)40-47(44,45)24-12-5-2-6-13-24/h1-7,9-13,15,17-18,21,25-27,40H,8,14,16,19-20H2,(H,38,42)(H,39,43)(H4,33,34,37)/t25-,26-,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as s...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14597
PNG
(2-[3-Amino-3-fluoro-4-(isopropylamino)-1,1-bipheny...)
Show SMILES CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1F
Show InChI InChI=1S/C25H28FN5O/c1-15(2)31-22-11-10-20(18-4-3-5-19(27)12-18)21(24(22)26)13-23(32)30-14-16-6-8-17(9-7-16)25(28)29/h3-12,15,31H,13-14,27H2,1-2H3,(H3,28,29)(H,30,32)
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n/an/a 340n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble tissue factor (1 to 219 residues) expressed in Escherichia coli/recombinant human factor 7a using N-methylsul...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14498
PNG
(CHEMBL75084 | N-[(4-carbamimidoylphenyl)methyl]-2-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36)
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n/an/a 630n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as s...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50457934
PNG
(CHEMBL23430)
Show SMILES NC(=N)c1ccc(CC(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)
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n/an/a 690n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM14510
PNG
(2-[3-(benzylamino)-5-chloro-2-oxo-6-phenyl-1,2-dih...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCc3ccccc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C27H25ClN6O2/c28-24-23(20-9-5-2-6-10-20)34(27(36)26(33-24)32-16-18-7-3-1-4-8-18)17-22(35)31-15-19-11-13-21(14-12-19)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,35)(H,32,33)
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n/an/a 770n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as s...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))		BDBM50457931
PNG
(CHEMBL4213790)
Show SMILES [O-][N+](=O)c1ccc2c(c1)nc(oc2=O)-c1c(F)cccc1F
Show InChI InChI=1S/C14H6F2N2O4/c15-9-2-1-3-10(16)12(9)13-17-11-6-7(18(20)21)4-5-8(11)14(19)22-13/h1-6H
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n/an/a 820n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by sub...

Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
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