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BDBM50354528 CHEMBL125750

SMILES: COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c13

InChI Key: InChIKey=NJTQMNXHSDDMHX-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50354528   
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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354528
PNG
(CHEMBL125750)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354528
PNG
(CHEMBL125750)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry in the presence of 2 uM BSA


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
BindingDB Entry DOI: 10.7270/Q21Z44TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)