Ligand profile

ZINC97976220

Virtual-screening candidate from ZINC.

Bound to: KP13_04823 — Yersiniabactin biosynthesis thioesterase

Via homolog UniProt P9WQD5 Formula C₉H₂₁O₃P
Tanimoto 0.50
Mol. weight 208.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC97976220
UniProt (similar protein)
P9WQD5
Tanimoto
0.500
Target protein
KP13_04823

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.24 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 1
TPSA 57.53 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₉H₂₁O₃P

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.

  • TPSA ≤ 90 Ų 57.5
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCP(=O)(O)O
InChI 
InChI=1S/C9H21O3P/c1-2-3-4-5-6-7-8-9-13(10,11)12/h2-9H2,1H3,(H2,10,11,12)
InChIKey 
OLGGYSFJQGDOFX-UHFFFAOYSA-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)