LDN-91946   Click here for help

GtoPdb Ligand ID: 8661

Synonyms: compound 7 [1]
Compound class: Synthetic organic
Comment: LDN-91946 selectively inhibits ubiquitin carboxyl-terminal esterase L1 (ubiquitin thiolesterase, UCHL1) [1-2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 141.49
Molecular weight 314.04
XLogP 3.27
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(c1sc2c(c1N)cc(c(=O)[nH]2)C(=O)O)c1ccccc1
Isomeric SMILES O=C(c1sc2c(c1N)cc(c(=O)[nH]2)C(=O)O)c1ccccc1
InChI InChI=1S/C15H10N2O4S/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7/h1-6H,16H2,(H,17,19)(H,20,21)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
ubiquitin C-terminal hydrolase L1 Primary target of this compound Hs Inhibitor Inhibition 5.6 pKi - 2
pKi 5.6 (Ki 2.3x10-6 M) [2]