Ligand profile

TRI

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

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog PDB 4mu0 UniProt O23346 Formula C₂H₃N₃
Mol. weight 69.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TRI
PDB
4mu0
UniProt (similar protein)
O23346
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 69.07 Da
LogP (Crippen) -0.20
H-bond donors 1
H-bond acceptors 2
TPSA 41.57 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 5
Fraction sp³ C 0.00
Formula C₂H₃N₃

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 41.6
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 69.1
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 41.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1[nH]cnn1
InChI 
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
InChIKey 
NSPMIYGKQJPBQR-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
PF00475

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_03770.

PDB 4

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

Ligand PDB entry

ChEMBL 15

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

Compound Potency (pchembl)

ZINC 34

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

Compound Similarity (Tanimoto)