β-Cyano-L-alanine   Click here for help

GtoPdb Ligand ID: 8859

Synonyms: 3-Cyano-L-alanine | L-beta-Cyanoalanine
PDB Ligand
Compound class: Synthetic organic
Comment: Inhibitor of cystathionine γ-lyase (CSE).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 87.11
Molecular weight 114.04
XLogP -3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(C(=O)O)CC#N
Isomeric SMILES N[C@H](C(=O)O)CC#N
InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
InChI Key BXRLWGXPSRYJDZ-VKHMYHEASA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Cystathionine γ-lyase Hs Inhibitor Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.4x10-6 M) [1]