Ligand profile

CHEMBL244805

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₉H₁₅BrN₆OS₂
pchembl 8.62 ~2.4 nM
Mol. weight 487.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL244805
UniProt (similar protein)
Q9FBC5
pchembl
8.620 (~2.4 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.41 Da
LogP (Crippen) 5.16
H-bond donors 3
H-bond acceptors 6
TPSA 95.59 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.05
Formula C₁₉H₁₅BrN₆OS₂

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 5.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 487.4
  • LogP ≤ 5 5.16
  • 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(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChI 
InChI=1S/C19H15BrN6OS2/c20-13-6-4-12(5-7-13)14-9-22-15(25-14)10-23-18(27)26-19-24-11-17(29-19)28-16-3-1-2-8-21-16/h1-9,11H,10H2,(H,22,25)(H2,23,24,26,27)
InChIKey 
MFSINKBDWRCDSR-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)