Ligand profile

ZINC100310628

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00365 — opacity family porin

Via homolog UniProt Q9RP17 Formula C₂₆H₅₄O₇
Tanimoto 1.00
Mol. weight 478.71 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100310628
UniProt (similar protein)
Q9RP17
Tanimoto
1.000
Target protein
HT085_RS00365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.71 Da
LogP (Crippen) 4.78
H-bond donors 1
H-bond acceptors 7
TPSA 75.61 Ų
Rotatable bonds 30
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₂₆H₅₄O₇

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 4.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.7
  • LogP ≤ 5 4.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3
InChIKey 
CMOAVXMJUDBIST-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
CXE
Homolog
Q9RP17

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_RS00365.

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)