Ligand profile

ZINC1095307

Virtual-screening candidate from ZINC.

Bound to: VK055_1670 — glycyl radical enzyme, PFL2/glycerol dehydratasefamily protein

Via homolog UniProt O68395 Formula C₁₃H₁₂S
Tanimoto 0.53
Mol. weight 200.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1095307
UniProt (similar protein)
O68395
Tanimoto
0.526
Target protein
VK055_1670

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.31 Da
LogP (Crippen) 4.15
H-bond donors 0
H-bond acceptors 1
TPSA 0.00 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.08
Formula C₁₃H₁₂S

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 0.0
  • −1 ≤ LogP ≤ 5 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Sc2ccccc2)cc1
InChI 
InChI=1S/C13H12S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10H,1H3
InChIKey 
CPZFPNKPHBCUOB-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
MBN
Homolog
O68395

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_1670.

PDB 8

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

Ligand PDB entry

ZINC 20

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

Compound Similarity (Tanimoto)