Ligand profile

CHEMBL4780750

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₃₀H₃₅ClN₂O₃SSi
pchembl 6.43 ~371.5 nM
Mol. weight 567.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4780750
UniProt (similar protein)
P36969
pchembl
6.430 (~371.5 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 567.23 Da
LogP (Crippen) 6.89
H-bond donors 1
H-bond acceptors 4
TPSA 58.64 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 38
Fraction sp³ C 0.33
Formula C₃₀H₃₅ClN₂O₃SSi

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 58.6
  • −1 ≤ LogP ≤ 5 6.89
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 567.2
  • LogP ≤ 5 6.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[Si](C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1)(CC)CC
InChI 
InChI=1S/C30H35ClN2O3SSi/c1-5-38(6-2,7-3)21-18-28(34)33(24-15-16-26(36-4)25(31)22-24)29(27-14-11-20-37-27)30(35)32-19-17-23-12-9-8-10-13-23/h8-16,20,22,29H,5-7,17,19H2,1-4H3,(H,32,35)
InChIKey 
GEVDAHDMRKQNIT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00255

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_31955.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

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)