Ligand profile

ZINC19897269

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₂₅H₂₅ClN₂O
Tanimoto 0.64
Mol. weight 404.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19897269
UniProt (similar protein)
P36969
Tanimoto
0.643
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.94 Da
LogP (Crippen) 4.82
H-bond donors 0
H-bond acceptors 2
TPSA 23.55 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.24
Formula C₂₅H₂₅ClN₂O

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 23.6
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 404.9
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 23.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI 
InChI=1S/C25H25ClN2O/c26-23-13-11-20(12-14-23)19-24(29)27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25H,15-19H2
InChIKey 
DOMNTEGSINKXIO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4757878
Homolog
P36969

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 53

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)