Ligand profile

ZINC2869137

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₂₁H₂₃FN₄O₃S
Tanimoto 0.73
Mol. weight 430.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2869137
UniProt (similar protein)
P9WPA7
Tanimoto
0.727
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.51 Da
LogP (Crippen) 3.62
H-bond donors 1
H-bond acceptors 7
TPSA 78.27 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₁H₂₃FN₄O₃S

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 78.3
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 78.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(OCCSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1
InChI 
InChI=1S/C21H23FN4O3S/c1-14(23-20(27)17-6-4-5-7-18(17)22)19-24-25-21(26(19)2)30-13-12-29-16-10-8-15(28-3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKey 
JYTQTKUGXBYSDU-AWEZNQCLSA-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)