Ligand profile

ZINC38489475

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₂H₂₃N₅O₃S₂
Tanimoto 0.65
Mol. weight 469.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38489475
UniProt (similar protein)
Q9FBC5
Tanimoto
0.652
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 469.59 Da
LogP (Crippen) 3.43
H-bond donors 2
H-bond acceptors 7
TPSA 108.05 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.32
Formula C₂₂H₂₃N₅O₃S₂

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 108.0
  • −1 ≤ LogP ≤ 5 3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 469.6
  • LogP ≤ 5 3.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 108.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(Cc4nc5ccccc5[nH]4)CC3)sc2c1
InChI 
InChI=1S/C22H23N5O3S2/c1-32(29,30)15-6-7-18-19(12-15)31-22(25-18)26-21(28)14-8-10-27(11-9-14)13-20-23-16-4-2-3-5-17(16)24-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,24)(H,25,26,28)
InChIKey 
BPNGWMDSIOAGEG-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)