Ligand profile

ZINC428689

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₁₆H₂₂N₂O₃S
Tanimoto 0.58
Mol. weight 322.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC428689
UniProt (similar protein)
A6T5R0
Tanimoto
0.576
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.43 Da
LogP (Crippen) 2.02
H-bond donors 0
H-bond acceptors 3
TPSA 57.69 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.56
Formula C₁₆H₂₂N₂O₃S

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 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.4
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChI 
InChI=1S/C16H22N2O3S/c1-12-5-8-17(9-6-12)22(20,21)15-3-4-16-14(11-15)7-10-18(16)13(2)19/h3-4,11-12H,5-10H2,1-2H3
InChIKey 
YTBXPGUKKAVWDE-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)