BindingDB PrimarySearch

BDBM5491 6-(benzyloxy)-9H-purin-2-amine::CHEMBL407874::O6-Substituted Guanine Deriv. 31

SMILES: Nc1nc(OCc2ccccc2)c2[nH]cnc2n1

InChI Key: InChIKey=KRWMERLEINMZFT-UHFFFAOYSA-N

Data: 10 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 5491
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/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
University of Newcastle					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/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
University of Newcastle					More data for this Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
Trinity College Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagoya City University Curated by ChEMBL					Assay Description In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)				J Med Chem 41: 503-8 (1998) Article DOI: 10.1021/jm970363i BindingDB Entry DOI: 10.7270/Q21G0KD5
Nagoya City University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs				Bioorg Med Chem Lett 22: 6242-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.008 BindingDB Entry DOI: 10.7270/Q2F47Q7H
Yale University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
The University Curated by ChEMBL					Assay Description concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells				J Med Chem 43: 4071-83 (2000) BindingDB Entry DOI: 10.7270/Q2RF5T8B
The University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
German Cancer Research Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of CDK1/Cyclin B				J Med Chem 51: 1179-88 (2008) Article DOI: 10.1021/jm070654j BindingDB Entry DOI: 10.7270/Q29Z95RD
University of Zurich Curated by ChEMBL					More data for this Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
Trinity College Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine \| CHEMBL407874 \| O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
The University Curated by ChEMBL					Assay Description Inhibition of AGT activity to 50% of control rate in HT-29 cell extract				J Med Chem 43: 4071-83 (2000) BindingDB Entry DOI: 10.7270/Q2RF5T8B
The University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)