Ligand
Ligand Name:   tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropenoate
Ligand Type:   peptide-like
Ligand ID:   COVPDB24 PubChem:   52938516
Synonym(s):  
  •   (e)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
  • schembl1901100
  • chembl4061650
  • us9505766, cn-otbu (5)
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4061650
Canonical SMILES:   Cc1ccc(cc1)-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c(c23)ncnc3N
Standard InChI:   InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
Molecular Formula:   C24H27N5O3 Mol. Weight:   433.2114 logP:   3.62
HBD:   2 HBA:   8
#Rotatable Bonds:   6 TPSA:   127.05

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Ribosomal protein S6 kinase alpha-3 P51812 (KS6A3_HUMAN) Homo sapiens (Human) 4D9U 0JH
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