Ligand profile

ZINC4026898

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P0A6I3 Formula C₁₂H₂₃NO₅
Tanimoto 0.75
Mol. weight 261.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4026898
UniProt (similar protein)
P0A6I3
Tanimoto
0.750
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.32 Da
LogP (Crippen) 0.13
H-bond donors 4
H-bond acceptors 4
TPSA 106.86 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₃NO₅

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 106.9
  • −1 ≤ LogP ≤ 5 0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 0.13
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO)[C@@H](O)C(=O)NCCCCCC(=O)O
InChI 
InChI=1S/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/t10-/m0/s1
InChIKey 
WIBRTSNRTOPKSU-JTQLQIEISA-N

Provenance

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

Method
LigQ sequence
Query
PAU
Homolog
P0A6I3

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_01350.

PDB 20

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)