Ligand profile

CHEMBL2035461

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₁₇H₁₄N₂O₂Se₂
pchembl 7.40 ~39.8 nM
Mol. weight 436.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2035461
UniProt (similar protein)
P0A9P4
pchembl
7.400 (~39.8 nM)
Target protein
KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.23 Da
LogP (Crippen) 1.52
H-bond donors 0
H-bond acceptors 4
TPSA 44.00 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.18
Formula C₁₇H₁₄N₂O₂Se₂

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 44.0
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.2
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 44.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChI 
InChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2
InChIKey 
BCTQSAANYDAKPS-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
226112.0
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)