Ligand profile

ZINC100476725

Virtual-screening candidate from ZINC.

Bound to: VK055_0744 — oxalate/formate antiporter

Via homolog UniProt A0LNN5 Formula C₁₉H₁₄O₃
Tanimoto 0.66
Mol. weight 290.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100476725
UniProt (similar protein)
A0LNN5
Tanimoto
0.656
Target protein
VK055_0744

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.32 Da
LogP (Crippen) 4.00
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.05
Formula C₁₉H₁₄O₃

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 54.4
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CC(=O)c1ccc2ccccc2c1O)c1ccccc1
InChI 
InChI=1S/C19H14O3/c20-17(14-7-2-1-3-8-14)12-18(21)16-11-10-13-6-4-5-9-15(13)19(16)22/h1-11,22H,12H2
InChIKey 
SIVIDNLTOXSUIX-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
1HN
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)