Ligand profile

CHEMBL2035464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₂₀H₂₀N₂O₂Se₂

pchembl 8.00 ~10.0 nM

Mol. weight 478.31 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2035464
UniProt (similar protein): P0A9P4
pchembl: 8.000 (~10.0 nM)
Target protein: KP13_04217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.31 Da

LogP (Crippen) 2.69

H-bond donors 0

H-bond acceptors 4

TPSA 44.00 Å²

Rotatable bonds 7

Aromatic rings 4 / 4

Heavy atoms 26

Fraction sp³ C 0.30

Formula C₂₀H₂₀N₂O₂Se₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 44.0
−1 ≤ LogP ≤ 5 2.69

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 478.3
LogP ≤ 5 2.69
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 44.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O

InChI

InChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2

InChIKey

PXGKVHIRSKZGDU-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: 226113.0
Binding sites: PF07992

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL2035464 →
UniProt UniProt P0A9P4 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2035464”) →

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)