Ligand profile

ZINC1857792028

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5SJP7 Formula C₁₈H₃₈O₉S
Tanimoto 0.69
Mol. weight 430.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857792028
UniProt (similar protein)
Q5SJP7
Tanimoto
0.688
Target protein
HT085_RS00300

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.56 Da
LogP (Crippen) 0.04
H-bond donors 2
H-bond acceptors 10
TPSA 94.07 Ų
Rotatable bonds 25
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 1.00
Formula C₁₈H₃₈O₉S

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 94.1
  • −1 ≤ LogP ≤ 5 0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.6
  • LogP ≤ 5 0.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 94.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCOCCOCCS
InChI 
InChI=1S/C18H38O9S/c19-1-2-20-3-4-21-5-6-22-7-8-23-9-10-24-11-12-25-13-14-26-15-16-27-17-18-28/h19,28H,1-18H2
InChIKey 
HJPMIMRXVZSWPJ-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
12P
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)