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BDBM50005006 CHEMBL2397307

SMILES: CC(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(=O)Nc1ncc(s1)-c1ccc(N)cc1

InChI Key: InChIKey=CJQUPESWNTXRJX-MOPGFXCFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50005006   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50005006
PNG
(CHEMBL2397307)
Show SMILES CC(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(=O)Nc1ncc(s1)-c1ccc(N)cc1 |r|
Show InChI InChI=1S/C22H22N4O2S/c1-14(27)26-18(15-5-3-2-4-6-15)11-12-19(26)21(28)25-22-24-13-20(29-22)16-7-9-17(23)10-8-16/h2-10,13,18-19H,11-12,23H2,1H3,(H,24,25,28)/t18-,19+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 980n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair