Ligand profile

ZINC2985329

Virtual-screening candidate from ZINC.

Bound to: VK055_0611 — 2-halobenzoate 1,2-dioxygenase large subunit

Via homolog UniProt P0A111 Formula C₁₈H₂₂O₄
Tanimoto 0.71
Mol. weight 302.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2985329
UniProt (similar protein)
P0A111
Tanimoto
0.708
Target protein
VK055_0611

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.37 Da
LogP (Crippen) 3.56
H-bond donors 0
H-bond acceptors 4
TPSA 36.92 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.33
Formula C₁₈H₂₂O₄

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 36.9
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.4
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(OCCOCCOc2ccccc2)cc1
InChI 
InChI=1S/C18H22O4/c1-2-20-17-8-10-18(11-9-17)22-15-13-19-12-14-21-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChIKey 
MWGSKARIVUVILE-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
16Q
Homolog
P0A111

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_0611.

PDB 18

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)