Ligand profile

ZINC3248710

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₂H₁₈N₂O₄S₂
Tanimoto 0.56
Mol. weight 438.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3248710
UniProt (similar protein)
Q9FBC5
Tanimoto
0.557
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.53 Da
LogP (Crippen) 4.38
H-bond donors 1
H-bond acceptors 6
TPSA 85.36 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.09
Formula C₂₂H₁₈N₂O₄S₂

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 85.4
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 85.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3-c3ccccc3)sc2c1
InChI 
InChI=1S/C22H18N2O4S2/c1-30(26,27)16-11-12-18-20(13-16)29-22(23-18)24-21(25)14-28-19-10-6-5-9-17(19)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,24,25)
InChIKey 
YKKKKAXCZHDHAT-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
CHEMBL245045
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)