Ligand profile

ZINC2564985

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₂H₁₄O₃
Tanimoto 0.63
Mol. weight 206.24 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2564985
UniProt (similar protein)
O77389
Tanimoto
0.634
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.24 Da
LogP (Crippen) 2.55
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₁₂H₁₄O₃

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 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.5
PAINS Alert

Matches PAINS filter: ene_one_D(1). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)C=C(C)C)c(O)c1
InChI 
InChI=1S/C12H14O3/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-7,14H,1-3H3
InChIKey 
GXADWTXRFKYQPG-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)