Ligand profile

ZINC5819989

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00370 — signal peptidase II

Via homolog UniProt Q9HVM5 Formula C₂₁H₃₈O₄
Tanimoto 0.92
Mol. weight 354.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5819989
UniProt (similar protein)
Q9HVM5
Tanimoto
0.919
Target protein
HT085_RS00370

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.53 Da
LogP (Crippen) 4.70
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.76
Formula C₂₁H₃₈O₄

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 66.8
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.5
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)CO
InChI 
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6+,10-9+/t20-/m1/s1
InChIKey 
WECGLUPZRHILCT-RISUCRHXSA-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)