Ligand profile

ZINC32743325

Virtual-screening candidate from ZINC.

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog UniProt P9WFX9 Formula C₁₄H₁₉ClN₂O₃S
Tanimoto 1.00
Mol. weight 330.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32743325
UniProt (similar protein)
P9WFX9
Tanimoto
1.000
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.84 Da
LogP (Crippen) 0.62
H-bond donors 1
H-bond acceptors 5
TPSA 60.85 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.57
Formula C₁₄H₁₉ClN₂O₃S

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 60.9
  • −1 ≤ LogP ≤ 5 0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.8
  • LogP ≤ 5 0.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S1(=O)C[C@@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1
InChI 
InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14+/m0/s1
InChIKey 
CRYVRLLTCKZRFB-UONOGXRCSA-N

Provenance

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

Method
LigQ nearest_k
Query
PZJ
Homolog
P9WFX9

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)