Binder profile

ZINC1865453

Virtual-screening candidate from ZINC.

Bound to: PA4229 — pyochelin biosynthetic protein PchC

Via homolog UniProt P9WQD5 C13H27NO2
Tanimoto 0.52
Mol. weight 229.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1865453
UniProt (similar protein)
P9WQD5
Tanimoto
0.519
Target protein
PA4229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.36 Da
LogP (Crippen) 4.00
H-bond donors 1
H-bond acceptors 2
TPSA 52.32 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.92
Formula C13H27NO2

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 229.4
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCOC(N)=O
InChI 
InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H2,14,15)
InChIKey 
CNRDTAOOANTPCG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
E9H
Homolog
P9WQD5

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4229.

PDB 1

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)