Ligand profile

ZINC155181

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₅H₁₄O₅
Tanimoto 0.56
Mol. weight 274.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC155181
UniProt (similar protein)
O77389
Tanimoto
0.564
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.27 Da
LogP (Crippen) 2.35
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.13
Formula C₁₅H₁₄O₅

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 76.0
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1
InChI 
InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3
InChIKey 
SODJJEXAWOSSON-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
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)