Ligand profile

ZINC12509063

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₂₁H₂₁F₃N₄OS
Tanimoto 0.74
Mol. weight 434.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12509063
UniProt (similar protein)
P9WPA7
Tanimoto
0.738
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.49 Da
LogP (Crippen) 4.93
H-bond donors 1
H-bond acceptors 5
TPSA 59.81 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₁H₂₁F₃N₄OS

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 4.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 59.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C
InChI 
InChI=1S/C21H21F3N4OS/c1-13-8-4-5-9-15(13)12-30-20-27-26-18(28(20)3)14(2)25-19(29)16-10-6-7-11-17(16)21(22,23)24/h4-11,14H,12H2,1-3H3,(H,25,29)/t14-/m1/s1
InChIKey 
WWRVPMKWDPDAND-CQSZACIVSA-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)