Ligand profile

ZINC2382274683

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₂₄H₂₆F₃N₃O₂
Tanimoto 0.58
Mol. weight 445.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382274683
UniProt (similar protein)
A6T5R0
Tanimoto
0.582
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.49 Da
LogP (Crippen) 4.01
H-bond donors 0
H-bond acceptors 4
TPSA 43.86 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.42
Formula C₂₄H₂₆F₃N₃O₂

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 43.9
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.5
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCCc2cc(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChI 
InChI=1S/C24H26F3N3O2/c1-17(31)30-9-3-4-18-14-19(7-8-22(18)30)23(32)16-28-10-12-29(13-11-28)21-6-2-5-20(15-21)24(25,26)27/h2,5-8,14-15H,3-4,9-13,16H2,1H3
InChIKey 
WDCPDUHLFZFXLM-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)