Ligand profile

ZINC4101775

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₁₉H₂₀N₂O₃S
Tanimoto 0.57
Mol. weight 356.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4101775
UniProt (similar protein)
A6T5R0
Tanimoto
0.567
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.45 Da
LogP (Crippen) 2.34
H-bond donors 0
H-bond acceptors 3
TPSA 57.69 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.32
Formula C₁₉H₂₀N₂O₃S

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 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 2.34
  • 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)N3CCc4ccccc4C3)ccc21
InChI 
InChI=1S/C19H20N2O3S/c1-14(22)21-11-9-16-12-18(6-7-19(16)21)25(23,24)20-10-8-15-4-2-3-5-17(15)13-20/h2-7,12H,8-11,13H2,1H3
InChIKey 
PFGGDSPPXJLPIZ-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)