Ligand profile

ZINC2378575

Virtual-screening candidate from ZINC.

Bound to: VK055_4857 — O-succinylbenzoate-CoA ligase

Via homolog UniProt Q8GN86 Formula C₈H₃Cl₂F₃O
Tanimoto 0.63
Mol. weight 243.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2378575
UniProt (similar protein)
Q8GN86
Tanimoto
0.630
Target protein
VK055_4857

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.01 Da
LogP (Crippen) 3.74
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.12
Formula C₈H₃Cl₂F₃O

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 17.1
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.0
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChI 
InChI=1S/C8H3Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H
InChIKey 
YWBUNUGOMAFWHQ-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
34Z
Homolog
Q8GN86

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_4857.

PDB 12

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)