Ligand profile

ZINC39267847

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00100 — rhodanese-like domain-containing protein

Via homolog UniProt Q5NFU2 Formula C₈H₁₆O₆
Tanimoto 0.58
Mol. weight 208.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39267847
UniProt (similar protein)
Q5NFU2
Tanimoto
0.579
Target protein
HT085_RS00100

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.21 Da
LogP (Crippen) -0.89
H-bond donors 2
H-bond acceptors 5
TPSA 85.22 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.88
Formula C₈H₁₆O₆

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 85.2
  • −1 ≤ LogP ≤ 5 -0.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 -0.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 85.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCO
InChI 
InChI=1S/C8H16O6/c9-1-2-12-3-4-13-5-6-14-7-8(10)11/h9H,1-7H2,(H,10,11)
InChIKey 
NUAYEVLSVMOUPE-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
Q5NFU2

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_RS00100.

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)