Ligand profile

ZINC934428

Virtual-screening candidate from ZINC.

Bound to: KP13_00117 — N-acetylmuramic acid 6-phosphate etherase

Via homolog UniProt Q14397 Formula C₁₅H₁₅F₃N₂O₂S₂
Tanimoto 0.63
Mol. weight 376.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC934428
UniProt (similar protein)
Q14397
Tanimoto
0.627
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.43 Da
LogP (Crippen) 3.28
H-bond donors 0
H-bond acceptors 4
TPSA 40.62 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.33
Formula C₁₅H₁₅F₃N₂O₂S₂

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 40.6
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChI 
InChI=1S/C15H15F3N2O2S2/c16-15(17,18)12-3-1-4-13(11-12)19-6-8-20(9-7-19)24(21,22)14-5-2-10-23-14/h1-5,10-11H,6-9H2
InChIKey 
HXBWFNXMUHTETM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
2EU
Homolog
Q14397

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_00117.

PDB 17

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 60

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)