Ligand profile

AZ9

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

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog PDB 5je5 UniProt Q9LBJ0 Formula C₆H₅N₅O₂
Mol. weight 179.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AZ9
PDB
5je5
UniProt (similar protein)
Q9LBJ0
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 179.14 Da
LogP (Crippen) -1.59
H-bond donors 1
H-bond acceptors 6
TPSA 93.53 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.17
Formula C₆H₅N₅O₂

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 93.5
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 179.1
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 93.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)c2c(nncn2)NC1=O
InChI 
InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)
InChIKey 
ZLLAXLPOOMLVRF-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)