Ligand profile

3TR

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05384 — Catalase HPII

Via homolog PDB 4b7a UniProt M4GGR5 Formula C₂H₄N₄
Mol. weight 84.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3TR
PDB
4b7a
UniProt (similar protein)
M4GGR5
Target protein
KP13_05384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 84.08 Da
LogP (Crippen) -0.61
H-bond donors 2
H-bond acceptors 3
TPSA 67.59 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 6
Fraction sp³ C 0.00
Formula C₂H₄N₄

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 67.6
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 84.1
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 67.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1[nH]nc(n1)N
InChI 
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChIKey 
KLSJWNVTNUYHDU-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
PDB
Binding sites
PF00199' 'PF06628' 'PF18011

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_05384.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)