Ligand profile

ZINC96924932

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₈H₁₃N₃O₄S₂
Tanimoto 0.57
Mol. weight 399.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96924932
UniProt (similar protein)
Q9FBC5
Tanimoto
0.567
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.45 Da
LogP (Crippen) 2.79
H-bond donors 2
H-bond acceptors 6
TPSA 108.99 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.06
Formula C₁₈H₁₃N₃O₄S₂

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 109.0
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 399.5
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 109.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)[nH]c4ccccc34)sc2c1
InChI 
InChI=1S/C18H13N3O4S2/c1-27(24,25)10-6-7-14-15(8-10)26-18(20-14)21-17(23)12-9-16(22)19-13-5-3-2-4-11(12)13/h2-9H,1H3,(H,19,22)(H,20,21,23)
InChIKey 
BKTVDPOTDLNZIV-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)