Ligand profile

ZINC2015200

Virtual-screening candidate from ZINC.

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog UniProt Q06S87-2 Formula C₁₀H₁₃NO₅
Tanimoto 0.53
Mol. weight 227.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2015200
UniProt (similar protein)
Q06S87-2
Tanimoto
0.535
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.22 Da
LogP (Crippen) 0.06
H-bond donors 4
H-bond acceptors 5
TPSA 113.01 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.30
Formula C₁₀H₁₃NO₅

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 113.0
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 113.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(O)cc(C[C@H](N)C(=O)O)cc1O
InChI 
InChI=1S/C10H13NO5/c1-16-9-7(12)3-5(4-8(9)13)2-6(11)10(14)15/h3-4,6,12-13H,2,11H2,1H3,(H,14,15)/t6-/m0/s1
InChIKey 
YWZJGOZWNCHBAF-LURJTMIESA-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)