Ligand profile

ZINC13532431

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00370 — signal peptidase II

Via homolog UniProt Q9HVM5 Formula C₂₁H₄₀O₅
Tanimoto 0.83
Mol. weight 372.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13532431
UniProt (similar protein)
Q9HVM5
Tanimoto
0.829
Target protein
HT085_RS00370

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.55 Da
LogP (Crippen) 3.89
H-bond donors 3
H-bond acceptors 5
TPSA 86.99 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.86
Formula C₂₁H₄₀O₅

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 87.0
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO
InChI 
InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9+/t19-,20+/m1/s1
InChIKey 
HDIFHQMREAYYJW-ALHCXDLNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
OLC
Homolog
Q9HVM5

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_RS00370.

PDB 3

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)