Ligand profile

ZINC116078641

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5SJP7 Formula C₉H₁₈O₆
Tanimoto 0.58
Mol. weight 222.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116078641
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 222.24 Da
LogP (Crippen) -0.80
H-bond donors 1
H-bond acceptors 6
TPSA 74.22 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.89
Formula C₉H₁₈O₆

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 74.2
  • −1 ≤ LogP ≤ 5 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 74.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)COCCOCCOCCO
InChI 
InChI=1S/C9H18O6/c1-12-9(11)8-15-7-6-14-5-4-13-3-2-10/h10H,2-8H2,1H3
InChIKey 
BOMCTDDXRKPVLZ-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)