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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Monomerid = 50268741   
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))
BDBM50268741
PNG
(8-(2,6-dimethylbenzylamino)-N-(2-hydroxyethyl)-2,3...)
Show SMILES Cc1nc2c(NCc3c(C)cccc3C)cc(cn2c1C)C(=O)NCCO
Show InChI InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 19: 3602-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.127
BindingDB Entry DOI: 10.7270/Q2RX9BZV
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50268741
PNG
(8-(2,6-dimethylbenzylamino)-N-(2-hydroxyethyl)-2,3...)
Show SMILES Cc1nc2c(NCc3c(C)cccc3C)cc(cn2c1C)C(=O)NCCO
Show InChI InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27)
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 6813-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.002
BindingDB Entry DOI: 10.7270/Q2MC9046
More data for this
Ligand-Target Pair