Ligand
Ligand Name:   3-(((3-(6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)propyl)amino)methyl)benzene-1-sulfonyl fluoride
Ligand Type:   non-polymer
Ligand ID:   COVPDB1249 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Nc1ncnc2n(CCCNCc3cccc(c3)S(F)(=O)=O)c(Sc3cc4OCOc4cc3I)nc12
Standard InChI:   InChI=1S/C22H20FIN6O4S2/c23-36(31,32)14-4-1-3-13(7-14)10-26-5-2-6-30-21-19(20(25)27-11-28-21)29-22(30)35-18-9-17-16(8-15(18)24)33-12-34-17/h1,3-4,7-9,11,26H,2,5-6,10,12H2,(H2,25,27,28)
Molecular Formula:   C22H20FIN6O4S2 Mol. Weight:   642.00165 logP:   3.7311
HBD:   2 HBA:   11
#Rotatable Bonds:   9 TPSA:   134.25

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) 6U99 Q2J
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