Ligand profile

79V

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05358 — Tryptophan synthase beta chain

Via homolog PDB 5tci UniProt P9WFX9 Formula C₁₇H₁₅FN₂O
Mol. weight 282.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
79V
PDB
5tci
UniProt (similar protein)
P9WFX9
Target protein
KP13_05358

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.32 Da
LogP (Crippen) 2.43
H-bond donors 2
H-bond acceptors 3
TPSA 56.05 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.24
Formula C₁₇H₁₅FN₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 56.0
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 56.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F
InChI 
InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2
InChIKey 
RECLLIAWOQFAMC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00290' 'PF00291

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05358.

PDB 40

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)