Ligand profile

ZINC258828116

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5NFU2 Formula C₂₁H₄₀O₁₀
Tanimoto 0.58
Mol. weight 452.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC258828116
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 452.54 Da
LogP (Crippen) -0.24
H-bond donors 1
H-bond acceptors 10
TPSA 103.30 Ų
Rotatable bonds 27
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.90
Formula C₂₁H₄₀O₁₀

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 103.3
  • −1 ≤ LogP ≤ 5 -0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 -0.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 103.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C21H40O10/c1-2-4-23-6-8-25-10-12-27-14-16-29-18-20-31-21-19-30-17-15-28-13-11-26-9-7-24-5-3-22/h1,22H,3-21H2
InChIKey 
FBQGPFAGZKPHQT-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)