Ligand profile

ZINC195766543

Virtual-screening candidate from ZINC.

Bound to: VK055_2659 — 4-hydroxyphenylacetate 3-monooxygenase, oxygenase component

Via homolog UniProt Q5SJP8 Formula C₁₈H₂₀O₄Si
Tanimoto 0.58
Mol. weight 328.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC195766543
UniProt (similar protein)
Q5SJP8
Tanimoto
0.577
Target protein
VK055_2659

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.44 Da
LogP (Crippen) 1.76
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.22
Formula C₁₈H₂₀O₄Si

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 74.6
  • −1 ≤ LogP ≤ 5 1.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.4
  • LogP ≤ 5 1.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[Si](C)(c1ccc(CC(=O)O)cc1)c1ccc(CC(=O)O)cc1
InChI 
InChI=1S/C18H20O4Si/c1-23(2,15-7-3-13(4-8-15)11-17(19)20)16-9-5-14(6-10-16)12-18(21)22/h3-10H,11-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKey 
BOBHWYWUOFKNSF-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
4HP
Homolog
Q5SJP8

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_2659.

PDB 3

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)