Ligand profile

CHEMBL244804

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₉H₁₆N₆OS₂
pchembl 7.38 ~41.7 nM
Mol. weight 408.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL244804
UniProt (similar protein)
Q9FBC5
pchembl
7.380 (~41.7 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.51 Da
LogP (Crippen) 4.40
H-bond donors 3
H-bond acceptors 6
TPSA 95.59 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₁₉H₁₆N₆OS₂

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 95.6
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 95.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChI 
InChI=1S/C19H16N6OS2/c26-18(22-11-15-21-10-14(24-15)13-6-2-1-3-7-13)25-19-23-12-17(28-19)27-16-8-4-5-9-20-16/h1-10,12H,11H2,(H,21,24)(H2,22,23,25,26)
InChIKey 
LBPFTVJCIOEKBZ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF03060

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 14

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)