Ligand profile

ZINC1501526

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₁₇H₁₅F₃N₂O₃S
Tanimoto 0.58
Mol. weight 384.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1501526
UniProt (similar protein)
A6T5R0
Tanimoto
0.578
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.38 Da
LogP (Crippen) 3.42
H-bond donors 1
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.24
Formula C₁₇H₁₅F₃N₂O₃S

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 66.5
  • −1 ≤ LogP ≤ 5 3.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.4
  • LogP ≤ 5 3.42
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCc2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc21
InChI 
InChI=1S/C17H15F3N2O3S/c1-11(23)22-8-7-12-9-14(5-6-16(12)22)21-26(24,25)15-4-2-3-13(10-15)17(18,19)20/h2-6,9-10,21H,7-8H2,1H3
InChIKey 
QRMSKYQNXWWBDC-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)