Ligand profile

CHEMBL5618406

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₂₂H₃₀N₆O₂S
pchembl 7.44 ~36.3 nM
Mol. weight 442.59 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5618406
UniProt (similar protein)
P36969
pchembl
7.440 (~36.3 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.59 Da
LogP (Crippen) 3.49
H-bond donors 1
H-bond acceptors 9
TPSA 67.68 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₃₀N₆O₂S

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 67.7
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.6
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 67.7
PAINS Alert

Matches PAINS filter: anil_di_alk_C(246). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)c(OC)c3)s2)CC1
InChI 
InChI=1S/C22H30N6O2S/c1-4-9-26-11-13-27(14-12-26)21-24-25-22(31-21)28-10-5-6-18(28)16-23-17-7-8-19(29-2)20(15-17)30-3/h5-8,10,15,23H,4,9,11-14,16H2,1-3H3
InChIKey 
OYMFISVHFVLVMZ-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)