Ligand profile

ZINC16922794

Virtual-screening candidate from ZINC.

Bound to: VK055_0821 — hydroxyisourate hydrolase

Via homolog UniProt Q06S87-2 Formula C₁₅H₁₃Br₂NO₄
Tanimoto 0.52
Mol. weight 431.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16922794
UniProt (similar protein)
Q06S87-2
Tanimoto
0.521
Target protein
VK055_0821

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.08 Da
LogP (Crippen) 3.66
H-bond donors 3
H-bond acceptors 4
TPSA 92.78 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.13
Formula C₁₅H₁₃Br₂NO₄

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 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.1
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1cc(Br)c(Oc2ccc(O)cc2)c(Br)c1)C(=O)O
InChI 
InChI=1S/C15H13Br2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m1/s1
InChIKey 
CKVYEYDIBPHSSM-CYBMUJFWSA-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)