Ligand profile

ZINC1110843

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₁₈H₁₈ClF₃N₂O₃S
Tanimoto 0.57
Mol. weight 434.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1110843
UniProt (similar protein)
A6T5R0
Tanimoto
0.571
Target protein
KP13_03591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.87 Da
LogP (Crippen) 3.88
H-bond donors 0
H-bond acceptors 4
TPSA 49.85 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.33
Formula C₁₈H₁₈ClF₃N₂O₃S

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 49.9
  • −1 ≤ LogP ≤ 5 3.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.9
  • LogP ≤ 5 3.88
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChI 
InChI=1S/C18H18ClF3N2O3S/c1-27-17-12-15(5-6-16(17)19)28(25,26)24-9-7-23(8-10-24)14-4-2-3-13(11-14)18(20,21)22/h2-6,11-12H,7-10H2,1H3
InChIKey 
IJTUHIJZWGAZHV-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)