BDBM5550 3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenesulfonamide::3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide::O6-Cyclohexylmethylguanine deriv. 33

SMILES: NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1

InChI Key: InChIKey=BKDUVKJYBJDZQW-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains 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 = 5550   

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))	BDBM5550 (3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenes...) Show SMILES NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	210	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 (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5550 (3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenes...) Show SMILES NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	240	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