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47 molecules are shown

Wt: 339.3
BDBM80768
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Wt: 252.2
BDBM80802
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 80768,80802   
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 HKDC1 [W721R]


(Homo sapiens (Human))
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
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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
Hexokinase-1


(Homo sapiens (Human))
BDBM80802
PNG
(MLS001212230 | N-(1-benzylbenzimidazol-2-yl)nitrou...)
Show SMILES O=NNc1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C14H12N4O/c19-17-16-14-15-12-8-4-5-9-13(12)18(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>8.00E+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
Hexokinase-1


(Homo sapiens (Human))
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
antibodypedia
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
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))
BDBM80802
PNG
(MLS001212230 | N-(1-benzylbenzimidazol-2-yl)nitrou...)
Show SMILES O=NNc1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C14H12N4O/c19-17-16-14-15-12-8-4-5-9-13(12)18(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16,19)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 1.83E+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