SLF   Click here for help

GtoPdb Ligand ID: 11480

Synonyms: Synthetic Ligand for FKBP | AP1510 monomer | compound 1a monomer [PMID: 12951089] | ligand 2 [PMID: 22455398]
PDB Ligand
Compound class: Synthetic organic
Comment: SLF was the first small molecule synthetic ligand for FKBP51/52 [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 16
Topological polar surface area 128.67
Molecular weight 583.28
XLogP 4.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)(C)C
Isomeric SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)(C)C
InChI InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1
InChI Key CKUAMXWZIHXZJC-LOSJGSFVSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
Synthetic Ligand for FKBP | AP1510 monomer | compound 1a monomer [PMID: 12951089] | ligand 2 [PMID: 22455398]
Database Links Click here for help
BindingDB Ligand 50132556
ChEMBL Ligand CHEMBL321022
GtoPdb PubChem SID 440816848
PubChem CID 10371065
RCSB PDB Ligand I63
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