Ligand profile

TOF

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

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog PDB 5jdy UniProt Q9LBJ0 Formula C₇H₇N₅O₂
Mol. weight 193.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TOF
PDB
5jdy
UniProt (similar protein)
Q9LBJ0
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.17 Da
LogP (Crippen) -1.63
H-bond donors 0
H-bond acceptors 7
TPSA 82.67 Ų
Rotatable bonds 0
Aromatic rings 0 / 2
Heavy atoms 14
Fraction sp³ C 0.29
Formula C₇H₇N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 82.7
  • −1 ≤ LogP ≤ 5 -1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 193.2
  • LogP ≤ 5 -1.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 82.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
InChI 
InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
InChIKey 
SLGRAIAQIAUZAQ-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
PF13649

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00220.

PDB 5

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)