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PubMed code 29072911

Compile data set for download or QSAR
Found 16 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))
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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0.00100n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))
BDBM50462133
PNG
(CHEMBL4238882)
Show SMILES NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)Cc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-23-28-11-4-10-27(19-28)21-33(34(43)22-26-15-17-30(18-16-26)35(39)40)41-36(44)32(14-6-9-25-7-2-1-3-8-25)42-49(47,48)24-29-12-5-13-31(20-29)37(45)46/h1-5,7-8,10-13,15-20,32-33,42H,6,9,14,21-24,38H2,(H3,39,40)(H,41,44)(H,45,46)/t32-,33+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Competitive inhibition of human plasma kallikrein using S2302 as substrate by UV-visible spectrophotometer


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using pefachrome F10a as substrate preincubated for 10 mins followed by substrate addition and measured for 20 mins


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50458534
PNG
(CHEMBL4216226)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)[nH]c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl as substrate


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50150293
PNG
((S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-pyrroli...)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme PL as substrate


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50462133
PNG
(CHEMBL4238882)
Show SMILES NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)Cc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-23-28-11-4-10-27(19-28)21-33(34(43)22-26-15-17-30(18-16-26)35(39)40)41-36(44)32(14-6-9-25-7-2-1-3-8-25)42-49(47,48)24-29-12-5-13-31(20-29)37(45)46/h1-5,7-8,10-13,15-20,32-33,42H,6,9,14,21-24,38H2,(H3,39,40)(H,41,44)(H,45,46)/t32-,33+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Competitive inhibition of human plasmin using chromozyme PL as substrate by UV-visible spectrophotometer


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50147828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor IX


(Homo sapiens (Human))
BDBM50462134
PNG
(CHEMBL4247345)
Show SMILES Cc1ccc(O)c2c3CC(C)(CCc3nn12)NC(=O)c1ccc(cc1Cl)-n1cnc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C28H24ClN5O4/c1-15-3-8-24(35)25-19-13-28(2,10-9-21(19)32-34(15)25)31-26(36)18-6-5-17(12-20(18)29)33-14-30-22-11-16(27(37)38)4-7-23(22)33/h3-8,11-12,14,35H,9-10,13H2,1-2H3,(H,31,36)(H,37,38)
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3.5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor 9a


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
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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4.5n/an/an/an/an/an/an/an/a



University of Nottingham

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...


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12753
PNG
(N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-1-(...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37)
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13n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor 9a using MS-D-HHT-Gly-Arg-pNA as substrate by Lineweaver-Burk plot method


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50462133
PNG
(CHEMBL4238882)
Show SMILES NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)Cc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-23-28-11-4-10-27(19-28)21-33(34(43)22-26-15-17-30(18-16-26)35(39)40)41-36(44)32(14-6-9-25-7-2-1-3-8-25)42-49(47,48)24-29-12-5-13-31(20-29)37(45)46/h1-5,7-8,10-13,15-20,32-33,42H,6,9,14,21-24,38H2,(H3,39,40)(H,41,44)(H,45,46)/t32-,33+/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Competitive inhibition of human factor 11a using pefachrome PCa as substrate by UV-visible spectrophotometer


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50462132
PNG
(CHEMBL502016)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2C[C@H](C)CNc12 |r|
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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20n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of bovine alpha thrombin using H-D-Phe-PigArg-pNA as substrate by spectrophotometer


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50070629
PNG
(4-[2-(3-Benzenesulfonylamino-5-methyl-phenoxy)-eth...)
Show SMILES Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1
Show InChI InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)
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23n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50462133
PNG
(CHEMBL4238882)
Show SMILES NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)Cc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-23-28-11-4-10-27(19-28)21-33(34(43)22-26-15-17-30(18-16-26)35(39)40)41-36(44)32(14-6-9-25-7-2-1-3-8-25)42-49(47,48)24-29-12-5-13-31(20-29)37(45)46/h1-5,7-8,10-13,15-20,32-33,42H,6,9,14,21-24,38H2,(H3,39,40)(H,41,44)(H,45,46)/t32-,33+/m1/s1
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45n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Competitive inhibition of human factor 10a using pefachrome F10a as substrate by UV-visible spectrophotometer


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Trypsin


(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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50n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human trypsin


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))
BDBM50462135
PNG
(CHEMBL1230094)
Show SMILES CCS(=O)(=O)N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1
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n/an/a 93n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human TF/F7a using spectrozyme f7a as substrate


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%