Ligand profile

ZINC4744407

Virtual-screening candidate from ZINC.

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog UniProt Q06S87-2 Formula C₁₁H₁₃I₂NO₃
Tanimoto 0.57
Mol. weight 461.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4744407
UniProt (similar protein)
Q06S87-2
Tanimoto
0.571
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.04 Da
LogP (Crippen) 2.03
H-bond donors 2
H-bond acceptors 4
TPSA 72.55 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₁H₁₃I₂NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 72.5
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 461.0
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1
InChI 
InChI=1S/C11H13I2NO3/c1-2-17-11(16)9(14)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,2,5,14H2,1H3/t9-/m1/s1
InChIKey 
SQXBQMHYZIZTER-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)