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BDBM80768 1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-[1]benzopyrano[4,3-c]pyrazolone::1-[2-(azepan-1-yl)-2-keto-ethyl]-8-methyl-chromeno[4,3-c]pyrazol-4-one::1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-8-methyl-chromeno[4,3-c]pyrazol-4-one::1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[4,3-c]pyrazol-4-one::MLS000118337::SMR000095279::cid_5309702

SMILES: Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1

InChI Key: InChIKey=KWBSPCAVIMQHQY-UHFFFAOYSA-N

Data: 2 EC50

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 = 80768   
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
Hexokinase type I


(Homo sapiens)
BDBM80768
PNG
(1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-[1]benzop...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
Show InChI InChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.17E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2765CSM
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens)
BDBM80768
PNG
(1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-[1]benzop...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
Show InChI InChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.41E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair