Ligand profile

ZINC59303559

Virtual-screening candidate from ZINC.

Bound to: KP13_04823 — Yersiniabactin biosynthesis thioesterase

Via homolog UniProt P9WQD5 Formula C₁₉H₄₁O₆P
Tanimoto 0.59
Mol. weight 396.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59303559
UniProt (similar protein)
P9WQD5
Tanimoto
0.594
Target protein
KP13_04823

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.50 Da
LogP (Crippen) 4.95
H-bond donors 3
H-bond acceptors 4
TPSA 96.22 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 1.00
Formula C₁₉H₄₁O₆P

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.

  • TPSA ≤ 90 Ų 96.2
  • −1 ≤ LogP ≤ 5 4.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.5
  • LogP ≤ 5 4.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1
InChIKey 
XLVRFPVHQPHXAA-LJQANCHMSA-N

Provenance

Annotation context from LigQ_2, the internal Target 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 ligands for this protein

Quick navigation to other ligands bound to KP13_04823.

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)