Ligand profile

ZINC115086873

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5SJP7 Formula C₈H₁₉NO₅
Tanimoto 0.69
Mol. weight 209.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC115086873
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 209.24 Da
LogP (Crippen) -1.08
H-bond donors 2
H-bond acceptors 6
TPSA 83.17 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₈H₁₉NO₅

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 83.2
  • −1 ≤ LogP ≤ 5 -1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 -1.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 83.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NOCCOCCOCCOCCO
InChI 
InChI=1S/C8H19NO5/c9-14-8-7-13-6-5-12-4-3-11-2-1-10/h10H,1-9H2
InChIKey 
CMZGGYJEHLUUIG-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)