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BDBM50380671 CHEMBL2017275

SMILES: COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O

InChI Key: InChIKey=ZMSXXNUUWMPXGF-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50380671   
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))
BDBM50380671
PNG
(CHEMBL2017275)
Show SMILES COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H31N5O4/c1-17-26(18(2)37-32-17)21-14-24-20(15-25(21)35-3)27(22(16-30-24)28(29)34)31-23-7-5-4-6-19(23)8-9-33-10-12-36-13-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50380671
PNG
(CHEMBL2017275)
Show SMILES COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H31N5O4/c1-17-26(18(2)37-32-17)21-14-24-20(15-25(21)35-3)27(22(16-30-24)28(29)34)31-23-7-5-4-6-19(23)8-9-33-10-12-36-13-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair