Ligand profile

ZINC953115

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₃H₁₈N₂O₃S₂
Tanimoto 0.55
Mol. weight 434.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC953115
UniProt (similar protein)
Q9FBC5
Tanimoto
0.554
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.54 Da
LogP (Crippen) 4.88
H-bond donors 1
H-bond acceptors 5
TPSA 76.13 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.04
Formula C₂₃H₁₈N₂O₃S₂

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 76.1
  • −1 ≤ LogP ≤ 5 4.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 4.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 76.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)sc2c1
InChI 
InChI=1S/C23H18N2O3S2/c1-30(27,28)18-12-13-20-21(15-18)29-23(24-20)25-22(26)19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-15H,1H3,(H,24,25,26)/b19-14+
InChIKey 
GVJNLAGFDFKMIX-XMHGGMMESA-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)