Ligand profile

ZINC12039588

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₂₄H₂₃FN₄O₂S
Tanimoto 0.78
Mol. weight 450.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12039588
UniProt (similar protein)
P9WPA7
Tanimoto
0.785
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.54 Da
LogP (Crippen) 4.77
H-bond donors 1
H-bond acceptors 6
TPSA 69.04 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.21
Formula C₂₄H₂₃FN₄O₂S

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 69.0
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)cc2)n1C
InChI 
InChI=1S/C24H23FN4O2S/c1-16(26-23(30)21-9-5-7-17-6-3-4-8-20(17)21)22-27-28-24(29(22)2)32-15-14-31-19-12-10-18(25)11-13-19/h3-13,16H,14-15H2,1-2H3,(H,26,30)/t16-/m0/s1
InChIKey 
ZFTADRXXUDIPDF-INIZCTEOSA-N

Provenance

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

Method
LigQ nearest_k
Query
ZVS
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)