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BDBM50295588 5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenylamino)-2-oxoethyl)-4-methoxypyrrolidin-3-yl)thiophene-2-carboxamide::5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide::CHEMBL551393

SMILES: CO[C@H]1CN(CC(=O)Nc2ccc(cc2F)-n2ccccc2=O)C[C@@H]1NC(=O)c1ccc(Cl)s1

InChI Key: InChIKey=BOCLXHFYRGMFSC-ROUUACIJSA-N

Data: 3 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 3 hits for monomerid = 50295588   
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))
BDBM50295588
PNG
(5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin...)
Show SMILES CO[C@H]1CN(CC(=O)Nc2ccc(cc2F)-n2ccccc2=O)C[C@@H]1NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1
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3n/an/an/an/an/an/an/an/a



F Hoffmann - La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a


Eur J Med Chem 44: 2787-95 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.025
BindingDB Entry DOI: 10.7270/Q2CV4HSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50295588
PNG
(5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin...)
Show SMILES CO[C@H]1CN(CC(=O)Nc2ccc(cc2F)-n2ccccc2=O)C[C@@H]1NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1
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3n/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))
BDBM50295588
PNG
(5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin...)
Show SMILES CO[C@H]1CN(CC(=O)Nc2ccc(cc2F)-n2ccccc2=O)C[C@@H]1NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1
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3.00E+3n/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)