Ligand
Ligand Name:   17(S)-3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)methyl)piperidin-1-yl)methyl)benzene-1-sulfonyl fluoride
Ligand Type:   non-polymer
Ligand ID:   COVPDB1248 PubChem:   145925617
Synonym(s):  
  •   3-{[(3s)-3-({6-amino-8-[(6-iodo-2h-1,3-benzodioxol-5-yl)sulfanyl]-9h-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Nc1ncnc2n(C[C@H]3CCCN(Cc4cccc(c4)S(F)(=O)=O)C3)c(Sc3cc4OCOc4cc3I)nc12
Standard InChI:   InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
Molecular Formula:   C25H24FIN6O4S2 Mol. Weight:   682.0329 logP:   4.4634
HBD:   1 HBA:   11
#Rotatable Bonds:   7 TPSA:   125.46

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Heat shock protein HSP 90-alpha P07900 (HS90A_HUMAN) Homo sapiens (Human) 6U9B Q2A
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