BDBM7577 1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol::1-{6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}-3-methylpent-1-yn-3-ol::C-2 alkynylated purine deriv. 4f::CHEMBL286491

SMILES: CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=FJMIBKCZMSUKCW-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 7577   

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))	BDBM7577 (1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isoprop...) Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.2	30
Institut Curie					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. 32...				J Med Chem 43: 1282-92 (2000) Article DOI: 10.1021/jm9911130 BindingDB Entry DOI: 10.7270/Q2K935R2
					More data for this Ligand-Target Pair
Cyclin-dependent-like kinase 5 (Homo sapiens (Human))	BDBM7577 (1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isoprop...) Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Institut Curie Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against cyclin-dependent kinase 5				J Med Chem 43: 4098-108 (2000) BindingDB Entry DOI: 10.7270/Q24B321Q
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM7577 (1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isoprop...) Show SMILES CCC(C)(O)C#Cc1nc(NCc2ccc3OCOc3c2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Institut Curie Curated by ChEMBL					Assay Description Inhibition of Cyclin-dependent kinase 1 (CDK1)				J Med Chem 43: 4098-108 (2000) BindingDB Entry DOI: 10.7270/Q24B321Q
					More data for this Ligand-Target Pair