Ligand profile

ZINC58245588

Virtual-screening candidate from ZINC.

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog UniProt P9WFX9 Formula C₁₆H₁₄F₂N₂O₃S
Tanimoto 0.78
Mol. weight 352.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC58245588
UniProt (similar protein)
P9WFX9
Tanimoto
0.784
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.36 Da
LogP (Crippen) 2.08
H-bond donors 1
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.19
Formula C₁₆H₁₄F₂N₂O₃S

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 66.5
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.4
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1F
InChI 
InChI=1S/C16H14F2N2O3S/c1-19-24(22,23)12-3-5-15-10(8-12)6-7-20(15)16(21)13-4-2-11(17)9-14(13)18/h2-5,8-9,19H,6-7H2,1H3
InChIKey 
PTVIJFXRTBNUAT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PZV
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)