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BDBM5482 1-[(2-amino-9H-purin-6-yl)oxy]-3-methylbutan-2-one::CHEMBL272690::O6-Substituted Guanine Deriv. 22

SMILES: CC(C)C(=O)COc1nc(N)nc2nc[nH]c12

InChI Key: InChIKey=BEXUQVHWMLPYKY-UHFFFAOYSA-N

Data: 1 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 3 hits for monomerid = 5482   
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
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5482
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]-3-methylbutan-2-one...)
Show SMILES CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/an/an/an/an/an/an/a



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 45: 3381-93 (2002)


Article DOI: 10.1021/jm020056z
BindingDB Entry DOI: 10.7270/Q2891424
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens (Human))
BDBM5482
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]-3-methylbutan-2-one...)
Show SMILES CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
concentration required to reduce AGT activity to 50% of control rate in HT-29 cell extract.


J Med Chem 43: 4071-83 (2000)


Article DOI: 10.1021/jm000961o
BindingDB Entry DOI: 10.7270/Q2RF5T8B
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5482
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]-3-methylbutan-2-one...)
Show SMILES CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

DrugBank
PDB
Article
PubMed
n/an/an/an/an/an/an/an/an/a



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 45: 3381-93 (2002)


Article DOI: 10.1021/jm020056z
BindingDB Entry DOI: 10.7270/Q2891424
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)