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 |
- |
- |
SHOW |