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BDBM50135953 2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-amide::CHEMBL146910

SMILES: CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1

InChI Key: InChIKey=LZFIHIOOLORBAJ-UHFFFAOYSA-N

Data: 4 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50135953   
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))
BDBM50135953
PNG
(2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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PC cid
PC sid
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Article
PubMed
0.460n/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))
BDBM50135953
PNG
(2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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4.30n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50135953
PNG
(2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)
PDB

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antibodypedia
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CHEMBL
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PC sid
UniChem
Article
PubMed
1.50E+3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro for inhibition of human thrombin


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-1


(Homo sapiens (Human))
BDBM50135953
PNG
(2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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>2.50E+3n/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