Ligand profile

ZINC12456633

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₁₉H₂₀FN₅O₂S
Tanimoto 0.75
Mol. weight 401.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12456633
UniProt (similar protein)
P9WPA7
Tanimoto
0.746
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.47 Da
LogP (Crippen) 3.01
H-bond donors 1
H-bond acceptors 7
TPSA 81.93 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.26
Formula C₁₉H₂₀FN₅O₂S

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 81.9
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.5
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 81.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NC(=O)c1ccccn1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChI 
InChI=1S/C19H20FN5O2S/c1-13(22-18(26)16-5-3-4-10-21-16)17-23-24-19(25(17)2)28-12-11-27-15-8-6-14(20)7-9-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)/t13-/m1/s1
InChIKey 
QPNVQJLUWLTWPR-CYBMUJFWSA-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)