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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM107657'   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107657
PNG
(US8575157, 32)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(32)30(4)17-22)31-16-15-28(35-26(31)33,18-27(2,3)34)23-10-12-24(29)13-11-23/h5-14,17,19,34H,15-16,18H2,1-4H3/t19-,28-/m0/s1
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PC cid
PC sid
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Similars

US Patent
n/an/a 2.87E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107657
PNG
(US8575157, 32)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(32)30(4)17-22)31-16-15-28(35-26(31)33,18-27(2,3)34)23-10-12-24(29)13-11-23/h5-14,17,19,34H,15-16,18H2,1-4H3/t19-,28-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>5.00E+4n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair