BDBM10636 2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}ethan-1-ol::2-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}ethanol::6-(benzylamino)-2-[(2-hydroxyethyl)amino]-9-isopropylpurine::CHEMBL86066::purine deriv. 4

SMILES: CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12

InChI Key: InChIKey=WHDJEAZLMYPLGL-UHFFFAOYSA-N

Data: 3 IC50  1 EC50

PDB links: 5 PDB IDs contain this monomer as substructures. 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 4 hits for monomerid = 10636   

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 (CDK1) (Marthasterias glacialis (starfish))	BDBM10636 (2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 Show InChI InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	7.4	30
Palacky University					Assay Description Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...				J Med Chem 43: 2506-13 (2000) Article DOI: 10.1021/jm990506w BindingDB Entry DOI: 10.7270/Q2CZ35D8
					More data for this Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2 (Homo sapiens (Human))	BDBM10636 (2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 Show InChI InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method				ACS Med Chem Lett 3: 985-990 (2012) Article DOI: 10.1021/ml3002083 BindingDB Entry DOI: 10.7270/Q2BC40P0
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM10636 (2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 Show InChI InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.				J Med Chem 40: 408-12 (1997) Article DOI: 10.1021/jm960666x BindingDB Entry DOI: 10.7270/Q2GF0SNG
					More data for this Ligand-Target Pair
CDK2/CycE (Homo sapiens (Human))	BDBM10636 (2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 Show InChI InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	7.4	30
Palacky University					Assay Description Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...				J Med Chem 43: 2506-13 (2000) Article DOI: 10.1021/jm990506w BindingDB Entry DOI: 10.7270/Q2CZ35D8
					More data for this Ligand-Target Pair