Ligand profile

ZINC258836919

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5NFU2 Formula C₁₇H₃₂O₈
Tanimoto 0.58
Mol. weight 364.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC258836919
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 364.44 Da
LogP (Crippen) -0.27
H-bond donors 1
H-bond acceptors 8
TPSA 84.84 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.88
Formula C₁₇H₃₂O₈

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 84.8
  • −1 ≤ LogP ≤ 5 -0.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.4
  • LogP ≤ 5 -0.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 84.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C17H32O8/c1-2-4-19-6-8-21-10-12-23-14-16-25-17-15-24-13-11-22-9-7-20-5-3-18/h1,18H,3-17H2
InChIKey 
QIJKIPMHDKPKLA-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)