Ligand profile

ZINC100246022

Virtual-screening candidate from ZINC.

Bound to: KP13_05375 — Ferric enterobactin receptor

Via homolog UniProt P17315 Formula C₁₃H₂₆O₃S
Tanimoto 0.61
Mol. weight 262.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100246022
UniProt (similar protein)
P17315
Tanimoto
0.607
Target protein
KP13_05375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.41 Da
LogP (Crippen) 3.35
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.92
Formula C₁₃H₂₆O₃S

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 54.4
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.4
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[S@@](=O)CCCCC(=O)O
InChI 
InChI=1S/C13H26O3S/c1-2-3-4-5-6-8-11-17(16)12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15)/t17-/m1/s1
InChIKey 
CLOFVXGPZXCKLU-QGZVFWFLSA-N

Provenance

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

Method
LigQ nearest_k
Query
OES
Homolog
P17315

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_05375.

PDB 13

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)