Ligand profile

ZINC47251197

Virtual-screening candidate from ZINC.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₁₃H₁₂F₃N₃O₄S₂
Tanimoto 0.53
Mol. weight 395.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC47251197
UniProt (similar protein)
P51658
Tanimoto
0.525
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.38 Da
LogP (Crippen) 2.12
H-bond donors 3
H-bond acceptors 4
TPSA 118.36 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.08
Formula C₁₃H₁₂F₃N₃O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 118.4
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.4
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChI 
InChI=1S/C13H12F3N3O4S2/c14-13(15,16)11-6-1-2-7-12(11)24(20,21)18-9-4-3-5-10(8-9)19-25(17,22)23/h1-8,18-19H,(H2,17,22,23)
InChIKey 
UERXOQMUFIXMGE-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
CHEMBL3629587
Homolog
P51658

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_03720.

PDB 6

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

Ligand PDB entry

ChEMBL 40

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)