BDBM5553 4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dimethylbenzamide::4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}-N,N-dimethylbenzamide::O6-Cyclohexylmethylguanine deriv. 37
SMILES: CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChI Key: InChIKey=PVKVVNSXCCOROL-UHFFFAOYSA-N
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)) | BDBM5553 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dim...) | 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 | 200 | 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)) | BDBM5553 (4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dim...) | UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 600 | 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 |