Ligand profile

CHEMBL5416840

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04217 — Thioredoxin reductase

Via homolog UniProt P0A9P4 Formula C₁₄H₂₀Cl₂N₄Se₂
pchembl 6.16 ~691.8 nM
Mol. weight 473.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5416840
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 473.17 Da
LogP (Crippen) 3.48
H-bond donors 0
H-bond acceptors 4
TPSA 35.64 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.57
Formula C₁₄H₂₀Cl₂N₄Se₂

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 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.2
  • LogP ≤ 5 3.48
  • 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)c(Cl)c2C)c(C)c1Cl
InChI 
InChI=1S/C14H20Cl2N4Se2/c1-9-13(15)11(3)19(17-9)5-7-21-22-8-6-20-12(4)14(16)10(2)18-20/h5-8H2,1-4H3
InChIKey 
QLWXHLJGLMMPMM-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)