Binder profile

ZINC139175830

Virtual-screening candidate from ZINC.

Bound to: PA4229 — pyochelin biosynthetic protein PchC

Via homolog UniProt P9WQD5 C18H38NO5P
Tanimoto 0.58
Mol. weight 379.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC139175830
UniProt (similar protein)
P9WQD5
Tanimoto
0.576
Target protein
PA4229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.48 Da
LogP (Crippen) 4.69
H-bond donors 3
H-bond acceptors 3
TPSA 95.86 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.94
Formula C18H38NO5P

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 0 violations
  • MW ≤ 500 Da 379.5
  • LogP ≤ 5 4.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)O
InChI 
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24-25(21,22)23/h2-17H2,1H3,(H,19,20)(H2,21,22,23)
InChIKey 
OCYFFLOPHFKSGZ-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)