Ligand profile

ZINC12244711

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₂₂H₂₅FN₄O₄S
Tanimoto 0.85
Mol. weight 460.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12244711
UniProt (similar protein)
P9WPA7
Tanimoto
0.847
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 460.53 Da
LogP (Crippen) 3.63
H-bond donors 1
H-bond acceptors 8
TPSA 87.50 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.32
Formula C₂₂H₂₅FN₄O₄S

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 87.5
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 460.5
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 87.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(OC)c1C(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C
InChI 
InChI=1S/C22H25FN4O4S/c1-14(24-21(28)19-17(29-3)6-5-7-18(19)30-4)20-25-26-22(27(20)2)32-13-12-31-16-10-8-15(23)9-11-16/h5-11,14H,12-13H2,1-4H3,(H,24,28)/t14-/m1/s1
InChIKey 
FEGNKDCOBKZDIV-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
ZVX
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)