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27 similar compounds to monomer 50096111

Compile data set for download or QSAR
Wt: 474.5
BDBM12751
Wt: 532.5
BDBM12657
Wt: 461.5
BDBM18965
Wt: 475.5
BDBM18972
Wt: 457.5
BDBM18975
Wt: 490.5
BDBM18985
Wt: 508.9
BDBM50096085
Wt: 515.5
BDBM50096089
Wt: 516.6
BDBM50096090
Wt: 473.5
BDBM50096091
Wt: 460.5
BDBM50096095
Wt: 546.4
BDBM50096097
Wt: 553.4
BDBM50096098
Wt: 492.5
BDBM50096099
Wt: 545.5
BDBM50096100
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 101 hits for monomerid = 12751,12657,18965,18972,18975,18985,50096085,50096089,50096090,50096091,50096095,50096097,50096098,50096099,50096100   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00500n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
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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0.0130 -14.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 14: 5263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.034
BindingDB Entry DOI: 10.7270/Q2TH8JX0
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



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
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



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
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



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
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



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Tested for binding affinity against human Coagulation factor Xa (trypsin-like serine protease)


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
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



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined


Bioorg Med Chem Lett 12: 1511-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00199-3
BindingDB Entry DOI: 10.7270/Q2P84B6X
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



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous (A-V) shunt model


Bioorg Med Chem Lett 11: 641-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00029-4
BindingDB Entry DOI: 10.7270/Q2RV0MZ2
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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0.0130 -14.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
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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0.0300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00029-4
BindingDB Entry DOI: 10.7270/Q2RV0MZ2
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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0.0300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit FXa.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096090
PNG
(5-Butyl-2-(3-carbamimidoyl-phenyl)-2H-pyrazole-3-c...)
Show SMILES CCCCc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C27H28N6O3S/c1-2-3-8-21-17-24(33(32-21)22-9-6-7-19(16-22)26(28)29)27(34)31-20-14-12-18(13-15-20)23-10-4-5-11-25(23)37(30,35)36/h4-7,9-17H,2-3,8H2,1H3,(H3,28,29)(H,31,34)(H2,30,35,36)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 20: 1373-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.011
BindingDB Entry DOI: 10.7270/Q2FQ9WQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150 -13.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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0.160n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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0.160n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human Serine protease FXa


Bioorg Med Chem Lett 11: 641-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00029-4
BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.300 -12.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 17: 1432-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.071
BindingDB Entry DOI: 10.7270/Q2KD1W5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit factor Xa


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.300n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of rabbit Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50096089
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H20F3N5O3S/c25-24(26,27)22-13-20(32(31-22)18-5-3-4-15(12-18)14-28)23(33)30-17-10-8-16(9-11-17)19-6-1-2-7-21(19)36(29,34)35/h1-13H,14,28H2,(H,30,33)(H2,29,34,35)
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2.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit FXa.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18965
PNG
(1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(CN)c1
Show InChI InChI=1S/C24H23N5O3S/c1-16-13-22(29(28-16)20-6-4-5-17(14-20)15-25)24(30)27-19-11-9-18(10-12-19)21-7-2-3-8-23(21)33(26,31)32/h2-14H,15,25H2,1H3,(H,27,30)(H2,26,31,32)
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2.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18965
PNG
(1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(CN)c1
Show InChI InChI=1S/C24H23N5O3S/c1-16-13-22(29(28-16)20-6-4-5-17(14-20)15-25)24(30)27-19-11-9-18(10-12-19)21-7-2-3-8-23(21)33(26,31)32/h2-14H,15,25H2,1H3,(H,27,30)(H2,26,31,32)
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2.70 -11.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18965
PNG
(1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(CN)c1
Show InChI InChI=1S/C24H23N5O3S/c1-16-13-22(29(28-16)20-6-4-5-17(14-20)15-25)24(30)27-19-11-9-18(10-12-19)21-7-2-3-8-23(21)33(26,31)32/h2-14H,15,25H2,1H3,(H,27,30)(H2,26,31,32)
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2.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096100
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H19F4N5O3S/c1-38(36,37)21-8-3-2-7-17(21)14-9-10-19(18(26)12-14)32-24(35)20-13-22(25(27,28)29)33-34(20)16-6-4-5-15(11-16)23(30)31/h2-13H,1H3,(H3,30,31)(H,32,35)
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3.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096097
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F4N6O3S/c25-17-11-13(16-6-1-2-7-20(16)38(31,36)37)8-9-18(17)32-23(35)19-12-21(24(26,27)28)33-34(19)15-5-3-4-14(10-15)22(29)30/h1-12H,(H3,29,30)(H,32,35)(H2,31,36,37)
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4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18965
PNG
(1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(CN)c1
Show InChI InChI=1S/C24H23N5O3S/c1-16-13-22(29(28-16)20-6-4-5-17(14-20)15-25)24(30)27-19-11-9-18(10-12-19)21-7-2-3-8-23(21)33(26,31)32/h2-14H,15,25H2,1H3,(H,27,30)(H2,26,31,32)
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4.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit FXa.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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4.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096090
PNG
(5-Butyl-2-(3-carbamimidoyl-phenyl)-2H-pyrazole-3-c...)
Show SMILES CCCCc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C27H28N6O3S/c1-2-3-8-21-17-24(33(32-21)22-9-6-7-19(16-22)26(28)29)27(34)31-20-14-12-18(13-15-20)23-10-4-5-11-25(23)37(30,35)36/h4-7,9-17H,2-3,8H2,1H3,(H3,28,29)(H,31,34)(H2,30,35,36)
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11n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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13n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00029-4
BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Trypsin-1


(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



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Tested for the binding affinity against trypsin


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
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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16 -10.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
Trypsin II


(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



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
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



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00029-4
BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Trypsin-1


(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



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human trypsin


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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17n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18985
PNG
(1-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-N-[...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(=N)NO
Show InChI InChI=1S/C24H22N6O4S/c1-15-13-21(30(28-15)19-6-4-5-17(14-19)23(25)29-32)24(31)27-18-11-9-16(10-12-18)20-7-2-3-8-22(20)35(26,33)34/h2-14,32H,1H3,(H2,25,29)(H,27,31)(H2,26,33,34)
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19 -10.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM18972
PNG
(1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylph...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C24H21N5O4S/c1-15-13-21(29(28-15)19-6-4-5-17(14-19)23(25)30)24(31)27-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(26,32)33/h2-14H,1H3,(H2,25,30)(H,27,31)(H2,26,32,33)
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19 -10.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50096100
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H19F4N5O3S/c1-38(36,37)21-8-3-2-7-17(21)14-9-10-19(18(26)12-14)32-24(35)20-13-22(25(27,28)29)33-34(20)16-6-4-5-15(11-16)23(30)31/h2-13H,1H3,(H3,30,31)(H,32,35)
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50n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human thrombin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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60n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human trypsin


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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61n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human plasma Kallikriene


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
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