Ligand profile

CHEMBL3655720

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₁₂H₇N₃O₃Se
pchembl 6.60 ~251.2 nM
Mol. weight 320.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3655720
UniProt (similar protein)
P0A9P4
pchembl
6.600 (~251.2 nM)
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.17 Da
LogP (Crippen) 1.35
H-bond donors 0
H-bond acceptors 5
TPSA 78.03 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₂H₇N₃O₃Se

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 78.0
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.2
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 78.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2[se]n1-c1ncccc1[N+](=O)[O-]
InChI 
InChI=1S/C12H7N3O3Se/c16-12-8-4-1-2-6-10(8)19-14(12)11-9(15(17)18)5-3-7-13-11/h1-7H
InChIKey 
MUNYIJDUCLDBOG-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Activity
226109.0
Binding sites
PF07992

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_04217.

PDB 5

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 50

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

Compound Similarity (Tanimoto)