Ligand profile

ZINC20487278

Virtual-screening candidate from ZINC.

Bound to: KP13_03591 — UDP-2,3-diacylglucosamine hydrolase

Via homolog UniProt A6T5R0 Formula C₂₂H₂₄F₃N₃O₃S
Tanimoto 0.58
Mol. weight 467.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20487278
UniProt (similar protein)
A6T5R0
Tanimoto
0.585
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.51 Da
LogP (Crippen) 3.47
H-bond donors 0
H-bond acceptors 4
TPSA 60.93 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.41
Formula C₂₂H₂₄F₃N₃O₃S

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 60.9
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChI 
InChI=1S/C22H24F3N3O3S/c1-21(2)18-14-17(7-8-19(18)26(3)20(21)29)32(30,31)28-11-9-27(10-12-28)16-6-4-5-15(13-16)22(23,24)25/h4-8,13-14H,9-12H2,1-3H3
InChIKey 
WXAUQXICACKCRU-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
OKV
Homolog
A6T5R0

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_03591.

PDB 2

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)