Ligand profile

URN

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

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog PDB 2h0j UniProt O32142 Formula C₄H₆N₄O₂
Mol. weight 142.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
URN
PDB
2h0j
UniProt (similar protein)
O32142
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 142.12 Da
LogP (Crippen) -1.77
H-bond donors 4
H-bond acceptors 4
TPSA 117.76 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₄H₆N₄O₂

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 117.8
  • −1 ≤ LogP ≤ 5 -1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 142.1
  • LogP ≤ 5 -1.77
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 117.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1(=C(NC(=O)NC1=O)N)N
InChI 
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey 
BBTNLADSUVOPPN-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
PF00576

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0821.

PDB 2

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)