Ligand profile

ZINC12370292

Virtual-screening candidate from ZINC.

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog UniProt P0AEG4 Formula C₁₂H₁₃NS
Tanimoto 1.00
Mol. weight 203.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12370292
UniProt (similar protein)
P0AEG4
Tanimoto
1.000
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.31 Da
LogP (Crippen) 3.13
H-bond donors 1
H-bond acceptors 2
TPSA 12.03 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.17
Formula C₁₂H₁₃NS

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 12.0
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.3
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCc1cccc(-c2cccs2)c1
InChI 
InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
InChIKey 
BIULJOFRQMLCQK-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
60L
Homolog
P0AEG4

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_1426.

PDB 26

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

Ligand PDB entry

ChEMBL 11

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)