BDBM5534 2-(3,5-Dichloroanilino)-6-cyclohexylmethyloxypurine::6-(cyclohexylmethoxy)-N-(3,5-dichlorophenyl)-9H-purin-2-amine::O6-Cyclohexylmethylguanine deriv. 18

SMILES: Clc1cc(Cl)cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1

InChI Key: InChIKey=YCWZCGXPKQMJLT-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 3 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 2 hits for monomerid = 5534   

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 (CDK2) (Homo sapiens (Human))	BDBM5534 (2-(3,5-Dichloroanilino)-6-cyclohexylmethyloxypurin...) Show SMILES Clc1cc(Cl)cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H19Cl2N5O/c19-12-6-13(20)8-14(7-12)23-18-24-16-15(21-10-22-16)17(25-18)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+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 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5534 (2-(3,5-Dichloroanilino)-6-cyclohexylmethyloxypurin...) Show SMILES Clc1cc(Cl)cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H19Cl2N5O/c19-12-6-13(20)8-14(7-12)23-18-24-16-15(21-10-22-16)17(25-18)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,22,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+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 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair