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BDBM35541 4-hydroxy-2H-chromen-2-one core, 17

SMILES: Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C

InChI Key: InChIKey=FUHBSWJDZMHXQM-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 = 35541   
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
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
PDB
MMDB

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KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.5n/an/an/an/a7.5n/a



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Quinone reductase 1)


(Homo sapiens (Human))
BDBM35541
PNG
(4-hydroxy-2H-chromen-2-one core, 17)
Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 167n/an/an/an/a7.525



University of Manchester



Assay Description
Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...


J Med Chem 52: 7142-56 (2009)


Article DOI: 10.1021/jm9011609
BindingDB Entry DOI: 10.7270/Q2222S40
More data for this
Ligand-Target Pair
3D
3D Structure (docked)