Ligand profile

CHEMBL392732

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₉H₁₄Cl₂N₆OS₂
pchembl 8.43 ~3.7 nM
Mol. weight 477.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL392732
UniProt (similar protein)
Q9FBC5
pchembl
8.430 (~3.7 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.40 Da
LogP (Crippen) 5.71
H-bond donors 3
H-bond acceptors 6
TPSA 95.59 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.05
Formula C₁₉H₁₄Cl₂N₆OS₂

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 5.71
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 477.4
  • LogP ≤ 5 5.71
  • 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(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChI 
InChI=1S/C19H14Cl2N6OS2/c20-12-5-4-11(7-13(12)21)14-8-23-15(26-14)9-24-18(28)27-19-25-10-17(30-19)29-16-3-1-2-6-22-16/h1-8,10H,9H2,(H,23,26)(H2,24,25,27,28)
InChIKey 
ISAYNGLSLJAWMI-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)