Ligand profile

ZINC14887671

Virtual-screening candidate from ZINC.

Bound to: KP13_01350 — Pantothenate kinase

Via homolog UniProt P9WPA7 Formula C₂₀H₂₀F₂N₄O₂S
Tanimoto 0.79
Mol. weight 418.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14887671
UniProt (similar protein)
P9WPA7
Tanimoto
0.793
Target protein
KP13_01350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.47 Da
LogP (Crippen) 3.76
H-bond donors 1
H-bond acceptors 6
TPSA 69.04 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.25
Formula C₂₀H₂₀F₂N₄O₂S

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 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.5
  • LogP ≤ 5 3.76
  • 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)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChI 
InChI=1S/C20H20F2N4O2S/c1-13(23-19(27)14-3-5-15(21)6-4-14)18-24-25-20(26(18)2)29-12-11-28-17-9-7-16(22)8-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKey 
RROPLMXZKLHPJV-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)