Ligand profile

ZINC3132463

Virtual-screening candidate from ZINC.

Bound to: VK055_0744 — oxalate/formate antiporter

Via homolog UniProt A0LNN5 Formula C₁₅H₁₆O
Tanimoto 0.64
Mol. weight 212.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3132463
UniProt (similar protein)
A0LNN5
Tanimoto
0.643
Target protein
VK055_0744

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.29 Da
LogP (Crippen) 4.07
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.27
Formula C₁₅H₁₆O

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 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 4.07
  • 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 
CC(C)(C)C(=O)c1ccc2ccccc2c1
InChI 
InChI=1S/C15H16O/c1-15(2,3)14(16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3
InChIKey 
MFFZWYLERCEHHQ-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
FIV
Homolog
A0LNN5

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_0744.

PDB 4

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)