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BDBM50192913 CHEMBL3913765

SMILES: Cn1c(NCCc2ccc(cc2)N2CCOCC2)nc2cc(Cl)ccc2c1=O

InChI Key: InChIKey=ITUQTYPWBFMQOR-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50192913   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192913
PNG
(CHEMBL3913765)
Show SMILES Cn1c(NCCc2ccc(cc2)N2CCOCC2)nc2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C21H23ClN4O2/c1-25-20(27)18-7-4-16(22)14-19(18)24-21(25)23-9-8-15-2-5-17(6-3-15)26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24)
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Sanofi R & D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 1'-hydroxymidazolam metabolite formation using midazolam as substrate incubated for 10 min...


Bioorg Med Chem Lett 26: 5290-5299 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.043
BindingDB Entry DOI: 10.7270/Q2H70HS6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192913
PNG
(CHEMBL3913765)
Show SMILES Cn1c(NCCc2ccc(cc2)N2CCOCC2)nc2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C21H23ClN4O2/c1-25-20(27)18-7-4-16(22)14-19(18)24-21(25)23-9-8-15-2-5-17(6-3-15)26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Sanofi R & D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6-beta-hydroxytestosterone metabolite formation using testosterone as substrate incubated ...


Bioorg Med Chem Lett 26: 5290-5299 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.043
BindingDB Entry DOI: 10.7270/Q2H70HS6
More data for this
Ligand-Target Pair