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BDBM50088483 CHEMBL1835951

SMILES: CC[C@@H](C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O

InChI Key: InChIKey=VHVPQPYKVGDNFY-UASJKGFANA-N

Data: 1 IC50

PDB links: 8 PDB IDs match 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 1 hit for monomerid = 50088483   
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))
BDBM50088483
PNG
(CHEMBL1835951)
Show SMILES CC[C@@H](C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/s2
PDB
MMDB

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CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Drug Metab Dispos 40: 426-35 (2012)


Article DOI: 10.1124/dmd.111.042739
BindingDB Entry DOI: 10.7270/Q2B859TV
More data for this
Ligand-Target Pair