Ligand profile

ZINC642881862

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00300 — 4-hydroxyphenylacetate 3-monooxygenase, reductase component

Via homolog UniProt Q5SJP7 Formula C₁₄H₂₈O₈
Tanimoto 0.58
Mol. weight 324.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC642881862
UniProt (similar protein)
Q5SJP7
Tanimoto
0.583
Target protein
HT085_RS00300

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.37 Da
LogP (Crippen) -0.38
H-bond donors 1
H-bond acceptors 8
TPSA 92.68 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₈

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.7
  • −1 ≤ LogP ≤ 5 -0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 -0.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C14H28O8/c1-17-14(16)2-4-18-6-8-20-10-12-22-13-11-21-9-7-19-5-3-15/h15H,2-13H2,1H3
InChIKey 
ZUAYQXPIWZRYOC-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
1PG
Homolog
Q5SJP7

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00300.

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)