Ligand profile

7PE

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00370 — signal peptidase II

Via homolog PDB 6ryo UniProt Q6GHN9 Formula C₁₄H₃₀O₇
Mol. weight 310.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7PE
PDB
6ryo
UniProt (similar protein)
Q6GHN9
Target protein
HT085_RS00370

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.39 Da
LogP (Crippen) 0.10
H-bond donors 1
H-bond acceptors 7
TPSA 75.61 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₄H₃₀O₇

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 75.6
  • −1 ≤ LogP ≤ 5 0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 0.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3
InChIKey 
UKXKPKBTMYNOFS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01252

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 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)