Ligand profile

ZINC21535217

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₁₈H₁₈ClN₅O₂S
Tanimoto 0.63
Mol. weight 403.90 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21535217
UniProt (similar protein)
P36969
Tanimoto
0.631
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.90 Da
LogP (Crippen) 3.84
H-bond donors 1
H-bond acceptors 7
TPSA 72.28 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.28
Formula C₁₈H₁₈ClN₅O₂S

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 72.3
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.9
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 72.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Cl)cc1NC(=O)c1cccn1-c1nnc(N2CCCC2)s1
InChI 
InChI=1S/C18H18ClN5O2S/c1-26-15-7-6-12(19)11-13(15)20-16(25)14-5-4-10-24(14)18-22-21-17(27-18)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,25)
InChIKey 
ZDTSELWFLLAKRX-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
CHEMBL5619657
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)