Ligand
Ligand Name:   6-(cyclohexylmethoxy)-N-[4-(ethenesulfonyl)phenyl]-9H-purin-2-amine
Ligand Type:   non-polymer
Ligand ID:   COVPDB247 PubChem:   118704754
Synonym(s):  
  •   nu6300
  • 2070015-09-5
  • chembl4518287
  • 6-(cyclohexylmethoxy)-n-(4-(vinylsulfonyl)phenyl)-9h-purin-2-amine
  • bcp23663
  • ex-a4172
  • bdbm50511933
  • zinc253387898
  • cs-5147
  • nu 6300
  • nu-6300
  • hy-18930
show 11 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4518287
Canonical SMILES:   C=CS(=O)(=O)c1ccc(cc1)Nc(n2)nc(c(c23)nc[nH]3)OCC4CCCCC4
Standard InChI:   InChI=1S/C20H23N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h2,8-11,13-14H,1,3-7,12H2,(H2,21,22,23,24,25)
Molecular Formula:   C20H23N5O3S Mol. Weight:   413.15216 logP:   3.9728
HBD:   2 HBA:   7
#Rotatable Bonds:   7 TPSA:   109.86

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cyclin-dependent kinase 2 P24941 (CDK2_HUMAN) Homo sapiens (Human) 5CYI 55S Kd : 1310 nM PDBBind SHOW