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BDBM50436481 CHEMBL2397305

SMILES: Cc1nc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)sc1-c1ccc(N)nc1

InChI Key: InChIKey=BLLVQWSTMVRWIG-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50436481   
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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50436481
PNG
(CHEMBL2397305)
Show SMILES Cc1nc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C24H22N6O2S/c1-16-22(19-7-8-20(25)27-13-19)33-24(28-16)29-21(31)15-30(14-17-5-3-2-4-6-17)23(32)18-9-11-26-12-10-18/h2-13H,14-15H2,1H3,(H2,25,27)(H,28,29,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50436481
PNG
(CHEMBL2397305)
Show SMILES Cc1nc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C24H22N6O2S/c1-16-22(19-7-8-20(25)27-13-19)33-24(28-16)29-21(31)15-30(14-17-5-3-2-4-6-17)23(32)18-9-11-26-12-10-18/h2-13H,14-15H2,1H3,(H2,25,27)(H,28,29,31)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 710n/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