BDBM5485 6-(cyclohexylmethoxy)-9H-purin-2-amine::CHEMBL269881::NU2058

SMILES: Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1

InChI Key: InChIKey=MWGXGTJJAOZBNW-UHFFFAOYSA-N

Data: 3 KI  7 IC50

PDB links: 2 PDB IDs match this monomer. 9 PDB IDs contain this monomer as substructures. 9 PDB IDs contain inhibitors having a similarity of 90% to 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 10 hits for monomerid = 5485   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of CDK2				J Med Chem 49: 5141-53 (2006) Article DOI: 10.1021/jm060190+ BindingDB Entry DOI: 10.7270/Q27S7NDM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+3	-7.35	n/a	n/a	n/a	n/a	n/a	7.5	30
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 43: 2797-804 (2000) Article DOI: 10.1021/jm990628o BindingDB Entry DOI: 10.7270/Q20R9MKP
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.20E+4	-6.82	n/a	n/a	n/a	n/a	n/a	7.5	30
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 43: 2797-804 (2000) Article DOI: 10.1021/jm990628o BindingDB Entry DOI: 10.7270/Q20R9MKP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	7.5	30
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 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	7.5	30
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 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
PharmaDesign, Inc. Curated by ChEMBL					Assay Description Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay				Bioorg Med Chem 19: 486-9 (2011) Article DOI: 10.1016/j.bmc.2010.11.004 BindingDB Entry DOI: 10.7270/Q2JH3MGM
					More data for this Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+6	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 HT-29 cell extract.				J Med Chem 43: 4071-83 (2000) BindingDB Entry DOI: 10.7270/Q2RF5T8B
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	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
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	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
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM5485 (6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...) Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.70E+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
					More data for this Ligand-Target Pair				3D Structure (crystal)