Ligand profile

ZINC12798923

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₂₁H₂₁F₃N₂O₃S
Tanimoto 0.63
Mol. weight 438.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12798923
UniProt (similar protein)
A6T5R0
Tanimoto
0.629
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.47 Da
LogP (Crippen) 4.08
H-bond donors 0
H-bond acceptors 3
TPSA 57.69 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₂₁H₂₁F₃N₂O₃S

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 57.7
  • −1 ≤ LogP ≤ 5 4.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 4.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccc(C(F)(F)F)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChI 
InChI=1S/C21H21F3N2O3S/c22-21(23,24)17-6-4-5-16(13-17)20(27)26-12-9-15-14-18(7-8-19(15)26)30(28,29)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2
InChIKey 
XUZVCSWNUXSBIF-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)