Binder profile

ZINC44630076

Virtual-screening candidate from ZINC.

Bound to: PA4229 — pyochelin biosynthetic protein PchC

Via homolog UniProt P9WQD5 C11H25O4PS
Tanimoto 0.62
Mol. weight 284.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44630076
UniProt (similar protein)
P9WQD5
Tanimoto
0.615
Target protein
PA4229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.36 Da
LogP (Crippen) 3.54
H-bond donors 3
H-bond acceptors 3
TPSA 66.76 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 1.00
Formula C11H25O4PS

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 284.4
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OCCCCCCCCCCCS
InChI 
InChI=1S/C11H25O4PS/c12-16(13,14)15-10-8-6-4-2-1-3-5-7-9-11-17/h17H,1-11H2,(H2,12,13,14)
InChIKey 
XPYXJSSCWCSOFO-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)