Binder profile

ZINC4521548

Virtual-screening candidate from ZINC.

Bound to: PA0687 — type II secretion system protein

Via homolog UniProt P45780 C12H26O7
Tanimoto 0.69
Mol. weight 282.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4521548
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 282.33 Da
LogP (Crippen) -0.95
H-bond donors 2
H-bond acceptors 7
TPSA 86.61 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 1.00
Formula C12H26O7

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 -0.95
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
InChIKey 
IIRDTKBZINWQAW-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)