Binder profile

ZINC12501520

Virtual-screening candidate from ZINC.

Bound to: PA0687 — type II secretion system protein

Via homolog UniProt P45780 C20H42O11
Tanimoto 0.69
Mol. weight 458.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12501520
UniProt (similar protein)
P45780
Tanimoto
0.688
Target protein
PA0687

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.55 Da
LogP (Crippen) -0.88
H-bond donors 2
H-bond acceptors 11
TPSA 123.53 Ų
Rotatable bonds 28
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 1.00
Formula C20H42O11

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 123.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2
InChIKey 
DTPCFIHYWYONMD-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
PE5
Homolog
P45780

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA0687.

PDB 1

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)