Ligand profile

ZINC8974189

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₅H₁₃N₃O₃S₂
Tanimoto 0.61
Mol. weight 347.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8974189
UniProt (similar protein)
Q9FBC5
Tanimoto
0.610
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.42 Da
LogP (Crippen) 3.34
H-bond donors 2
H-bond acceptors 5
TPSA 88.16 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₅H₁₃N₃O₃S₂

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 88.2
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChI 
InChI=1S/C15H13N3O3S2/c1-23(20,21)11-7-8-12-13(9-11)22-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKey 
VREFMESYBWMUQI-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
CHEMBL237837
Homolog
Q9FBC5

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_05517.

PDB 4

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

Ligand PDB entry

ChEMBL 15

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)