Ligand profile

ZINC19482080

Virtual-screening candidate from ZINC.

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog UniProt Q06S87-2 Formula C₁₂H₁₇NO₅
Tanimoto 0.50
Mol. weight 255.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19482080
UniProt (similar protein)
Q06S87-2
Tanimoto
0.500
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.27 Da
LogP (Crippen) 0.67
H-bond donors 2
H-bond acceptors 5
TPSA 91.01 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.42
Formula C₁₂H₁₇NO₅

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 91.0
  • −1 ≤ LogP ≤ 5 0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.3
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 91.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C[C@@H](N)C(=O)O)cc(OC)c1OC
InChI 
InChI=1S/C12H17NO5/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3/h5-6,8H,4,13H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKey 
AYPXBNMIJGVJDE-MRVPVSSYSA-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)