BDBM50102704 CHEMBL76921::[9-Isopropyl-2-(4-methyl-piperazin-1-yl)-9H-purin-6-yl]-(4-methoxy-benzyl)-amine::[9-Isopropyl-2-(4-methyl-piperazin-1-yl)-9H-purin-6-yl]-(4-methoxy-benzyl)-amine(NG13)

SMILES: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(C)CC2)cc1

InChI Key: InChIKey=UQBGQWFIFPRMQE-UHFFFAOYSA-N

Data: 2 IC50

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 = 50102704   

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 1 (Homo sapiens (Human))	BDBM50102704 (CHEMBL76921 | [9-Isopropyl-2-(4-methyl-piperazin-1...) Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(C)CC2)cc1 Show InChI InChI=1S/C21H29N7O/c1-15(2)28-14-23-18-19(22-13-16-5-7-17(29-4)8-6-16)24-21(25-20(18)28)27-11-9-26(3)10-12-27/h5-8,14-15H,9-13H2,1-4H3,(H,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.08E+7	n/a	n/a	n/a	n/a	n/a	n/a
Aventis Pharma Deutschland GmbH Curated by ChEMBL					Assay Description Binding affinity to cyclin-dependent kinase 1 (CDK1)				J Med Chem 45: 2366-78 (2002) BindingDB Entry DOI: 10.7270/Q25B01SB
					More data for this Ligand-Target Pair
Estrogen sulfotransferase (Mus musculus)	BDBM50102704 (CHEMBL76921 | [9-Isopropyl-2-(4-methyl-piperazin-1...) Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(C)CC2)cc1 Show InChI InChI=1S/C21H29N7O/c1-15(2)28-14-23-18-19(22-13-16-5-7-17(29-4)8-6-16)24-21(25-20(18)28)27-11-9-26(3)10-12-27/h5-8,14-15H,9-13H2,1-4H3,(H,22,24,25)	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay				J Med Chem 44: 2683-6 (2001) BindingDB Entry DOI: 10.7270/Q28W3CKC
					More data for this Ligand-Target Pair