Ligand profile

ZINC32625192

Virtual-screening candidate from ZINC.

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog UniProt Q06S87-2 Formula C₁₀H₁₃NO₄
Tanimoto 0.51
Mol. weight 211.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32625192
UniProt (similar protein)
Q06S87-2
Tanimoto
0.511
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.22 Da
LogP (Crippen) 0.36
H-bond donors 3
H-bond acceptors 4
TPSA 92.78 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.30
Formula C₁₀H₁₃NO₄

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 92.8
  • −1 ≤ LogP ≤ 5 0.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.2
  • LogP ≤ 5 0.36
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(O)cc(C[C@@H](N)C(=O)O)c1
InChI 
InChI=1S/C10H13NO4/c1-15-8-3-6(2-7(12)5-8)4-9(11)10(13)14/h2-3,5,9,12H,4,11H2,1H3,(H,13,14)/t9-/m1/s1
InChIKey 
IXPJIPZODIUZGJ-SECBINFHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
T44
Homolog
Q06S87-2

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 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)