Ligand profile

CHEMBL5397149

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₁₈H₁₆N₆O₄Se₂
pchembl 6.16 ~691.8 nM
Mol. weight 538.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5397149
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 538.28 Da
LogP (Crippen) 3.06
H-bond donors 0
H-bond acceptors 8
TPSA 121.92 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.22
Formula C₁₈H₁₆N₆O₄Se₂

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 121.9
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 538.3
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 121.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc2c(cnn2CC[Se][Se]CCn2ncc3cc([N+](=O)[O-])ccc32)c1
InChI 
InChI=1S/C18H16N6O4Se2/c25-23(26)15-1-3-17-13(9-15)11-19-21(17)5-7-29-30-8-6-22-18-4-2-16(24(27)28)10-14(18)12-20-22/h1-4,9-12H,5-8H2
InChIKey 
NXELBFRJPDJJSU-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)