BDBM5548 6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-9H-purin-2-amine::Methyl 4-[(6 -Cyclohexylmethylpurin-2-yl)amino]phenyl Sulfoxide::O6-Cyclohexylmethylguanine deriv. 31
SMILES: CS(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChI Key: InChIKey=UTGQWJIIGZIEDP-UHFFFAOYSA-N
Data: 2 IC50
PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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-A2 [171-432]/Cyclin-dependent kinase 2 (Homo sapiens (Human)) | BDBM5548 (6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-...) | 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 | 100 | 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/G2/mitotic-specific cyclin-B (Marthasterias glacialis (starfish)) | BDBM5548 (6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-...) | UniProtKB/SwissProt 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 |