Ligand profile

ZINC8879429

Virtual-screening candidate from ZINC.

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog UniProt P0A2K1 Formula C₁₄H₁₆N₂O₃
Tanimoto 0.73
Mol. weight 260.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8879429
UniProt (similar protein)
P0A2K1
Tanimoto
0.732
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.29 Da
LogP (Crippen) 1.69
H-bond donors 3
H-bond acceptors 2
TPSA 82.19 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.29
Formula C₁₄H₁₆N₂O₃

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 82.2
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.3
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 82.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)CCCc1c[nH]c2ccccc12
InChI 
InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19)
InChIKey 
GJEOYTHXLPOXHR-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
IAG
Homolog
P0A2K1

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1196.

PDB 41

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)