Ligand profile

CHEMBL5619112

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₂₀H₂₄N₆O₂S
pchembl 6.08 ~831.8 nM
Mol. weight 412.52 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5619112
UniProt (similar protein)
P36969
pchembl
6.080 (~831.8 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.52 Da
LogP (Crippen) 2.46
H-bond donors 1
H-bond acceptors 9
TPSA 67.68 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 29
Fraction sp³ C 0.40
Formula C₂₀H₂₄N₆O₂S

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 2.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.5
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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 
CN1CCN(c2nnc(-n3cccc3CNc3ccc4c(c3)OCCO4)s2)CC1
InChI 
InChI=1S/C20H24N6O2S/c1-24-7-9-25(10-8-24)19-22-23-20(29-19)26-6-2-3-16(26)14-21-15-4-5-17-18(13-15)28-12-11-27-17/h2-6,13,21H,7-12,14H2,1H3
InChIKey 
RBZWZTVBOFWLLV-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)