Ligand profile

ZINC1501016316

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00370 — signal peptidase II

Via homolog UniProt Q9HVM5 Formula C₁₈H₃₄O₄
Tanimoto 1.00
Mol. weight 314.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1501016316
UniProt (similar protein)
Q9HVM5
Tanimoto
1.000
Target protein
HT085_RS00370

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.47 Da
LogP (Crippen) 3.75
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.83
Formula C₁₈H₃₄O₄

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 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.5
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO
InChI 
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h7-8,17,19-20H,2-6,9-16H2,1H3/b8-7-/t17-/m1/s1
InChIKey 
OYOBZNGORNIQRL-ZPUOCTKUSA-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)