Ligand profile

CHEMBL5440854

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₂₀H₁₆N₂O₄Se₂
pchembl 6.16 ~691.8 nM
Mol. weight 506.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5440854
UniProt (similar protein)
P0A9P4
pchembl
6.160 (~691.8 nM)
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 506.28 Da
LogP (Crippen) 1.74
H-bond donors 0
H-bond acceptors 4
TPSA 74.76 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.20
Formula C₂₀H₁₆N₂O₄Se₂

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 74.8
  • −1 ≤ LogP ≤ 5 1.74
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 506.3
  • LogP ≤ 5 1.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)N1CC[Se][Se]CCN1C(=O)c2ccccc2C1=O
InChI 
InChI=1S/C20H16N2O4Se2/c23-17-13-5-1-2-6-14(13)18(24)21(17)9-11-27-28-12-10-22-19(25)15-7-3-4-8-16(15)20(22)26/h1-8H,9-12H2
InChIKey 
IMZXETXDVAKDSY-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
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)