Ligand |
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Ligand Name: GS-ESF | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB855 | PubChem: 132488776 | |
Synonym(s):
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DrugBank: - | ChEMBL: - | |
Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCS(F)(=O)=O)C(=O)NCC(O)=O)C(O)=O | ||
Standard InChI: InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1 | ||
Molecular Formula: C12H20FN3O8S2 | Mol. Weight: 417.0676 | logP: -2.1034 |
HBD: 5 | HBA: 8 | |
#Rotatable Bonds: 13 | TPSA: 192.96 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Glutathione S-transferase P | P09211 (GSTP1_HUMAN) | Homo sapiens (Human) | 5X79 | GF5 | IC50 : 12000 nM | PDBBind | SHOW |