Ligand profile

CHEMBL5395264

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₂₀H₂₂N₄Se₂
pchembl 6.30 ~501.2 nM
Mol. weight 476.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5395264
UniProt (similar protein)
P0A9P4
pchembl
6.300 (~501.2 nM)
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.34 Da
LogP (Crippen) 3.86
H-bond donors 0
H-bond acceptors 4
TPSA 35.64 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.30
Formula C₂₀H₂₂N₄Se₂

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 35.6
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 476.3
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 35.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nn(CC[Se][Se]CCn2nc(C)c3ccccc32)c2ccccc12
InChI 
InChI=1S/C20H22N4Se2/c1-15-17-7-3-5-9-19(17)23(21-15)11-13-25-26-14-12-24-20-10-6-4-8-18(20)16(2)22-24/h3-10H,11-14H2,1-2H3
InChIKey 
PUSMTINPXLXYNU-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)