Ligand profile

ZINC17005691

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₃H₁₄O₃
Tanimoto 0.52
Mol. weight 218.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17005691
UniProt (similar protein)
O77389
Tanimoto
0.522
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.25 Da
LogP (Crippen) 2.72
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.15
Formula C₁₃H₁₄O₃

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 46.5
  • −1 ≤ LogP ≤ 5 2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 2.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C\C=C/C(=O)c1ccc(OC)cc1O
InChI 
InChI=1S/C13H14O3/c1-3-4-5-6-12(14)11-8-7-10(16-2)9-13(11)15/h3-9,15H,1-2H3/b4-3-,6-5-
InChIKey 
NWVHMNPNVNFNFQ-OUPQRBNQSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
HV6
Homolog
O77389

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_1552.

PDB 2

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)