Ligand profile

ZINC252501964

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₅H₁₆N₆O₂S
Tanimoto 0.55
Mol. weight 344.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC252501964
UniProt (similar protein)
Q9FBC5
Tanimoto
0.548
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.40 Da
LogP (Crippen) 2.58
H-bond donors 2
H-bond acceptors 7
TPSA 96.18 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.20
Formula C₁₅H₁₆N₆O₂S

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 96.2
  • −1 ≤ LogP ≤ 5 2.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 2.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1noc(CNC(=O)Nc2ncc(-c3ccccc3)s2)n1
InChI 
InChI=1S/C15H16N6O2S/c1-21(2)13-18-12(23-20-13)9-16-14(22)19-15-17-8-11(24-15)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H2,16,17,19,22)
InChIKey 
UMPLBAPQUHCNCF-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
CHEMBL237638
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)