Ligand profile

ZINC96503526

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q5NFU2 Formula C₁₉H₃₈O₁₁
Tanimoto 0.58
Mol. weight 442.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96503526
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 442.50 Da
LogP (Crippen) -0.41
H-bond donors 2
H-bond acceptors 10
TPSA 131.37 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.95
Formula C₁₉H₃₈O₁₁

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 131.4
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 131.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C19H38O11/c20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22/h20H,1-18H2,(H,21,22)
InChIKey 
BGBLNDCLYGWOKM-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)