Ligand profile

ZINC14879221

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₁₅H₁₇F₃N₄OS
Tanimoto 0.79
Mol. weight 358.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14879221
UniProt (similar protein)
P9WPA7
Tanimoto
0.786
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.39 Da
LogP (Crippen) 3.44
H-bond donors 1
H-bond acceptors 5
TPSA 59.81 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.40
Formula C₁₅H₁₇F₃N₄OS

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 59.8
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.4
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 59.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C
InChI 
InChI=1S/C15H17F3N4OS/c1-4-24-14-21-20-12(22(14)3)9(2)19-13(23)10-7-5-6-8-11(10)15(16,17)18/h5-9H,4H2,1-3H3,(H,19,23)/t9-/m1/s1
InChIKey 
XGCOIENCGLVNKF-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
ZVU
Homolog
P9WPA7

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)