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BDBM50324746 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}::(3R,4R)-N3-(4-chlorophenyl)-N4-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide::CHEMBL1221534

SMILES: CS(=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cc1

InChI Key: InChIKey=CUZHVTKMXOGVKA-OALUTQOASA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50324746   
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/antithrombin III


(Homo sapiens (human))
BDBM50324746
PNG
((3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOX...)
Show SMILES CS(=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClFN4O5S/c1-36(34,35)29-13-18(23(32)27-16-7-5-15(25)6-8-16)19(14-29)24(33)28-21-10-9-17(12-20(21)26)30-11-3-2-4-22(30)31/h2-12,18-19H,13-14H2,1H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
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PC cid
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PDB
Article
PubMed
15n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a


Bioorg Med Chem Lett 20: 5313-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.126
BindingDB Entry DOI: 10.7270/Q2542NSG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50324746
PNG
((3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOX...)
Show SMILES CS(=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClFN4O5S/c1-36(34,35)29-13-18(23(32)27-16-7-5-15(25)6-8-16)19(14-29)24(33)28-21-10-9-17(12-20(21)26)30-11-3-2-4-22(30)31/h2-12,18-19H,13-14H2,1H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
>2.50E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 20: 5313-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.126
BindingDB Entry DOI: 10.7270/Q2542NSG
More data for this
Ligand-Target Pair