Ligand profile

ZINC20214976

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₂₂H₂₅F₃N₄O₃S
Tanimoto 0.57
Mol. weight 482.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20214976
UniProt (similar protein)
A6T5R0
Tanimoto
0.569
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.53 Da
LogP (Crippen) 3.37
H-bond donors 0
H-bond acceptors 6
TPSA 67.55 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.41
Formula C₂₂H₂₅F₃N₄O₃S

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 67.5
  • −1 ≤ LogP ≤ 5 3.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.5
  • LogP ≤ 5 3.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 67.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChI 
InChI=1S/C22H25F3N4O3S/c1-3-28-19-9-8-18(15-20(19)29(4-2)21(28)30)33(31,32)27-12-10-26(11-13-27)17-7-5-6-16(14-17)22(23,24)25/h5-9,14-15H,3-4,10-13H2,1-2H3
InChIKey 
LBBPFJLQMVHBPT-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)