BDBM5549 4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(3 -methoxy)sulfonamide::4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}-2-methoxybenzene-1-sulfonamide::O6-Cyclohexylmethylguanine deriv. 32

SMILES: COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O

InChI Key: InChIKey=WYJJUIPBAVISMJ-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 5 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 = 5549   

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))	BDBM5549 (4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(...) Show SMILES COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O Show InChI InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(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 Patents Similars	Article PubMed	n/a	n/a	70	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))	BDBM5549 (4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(...) Show SMILES COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O Show InChI InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	103	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