Ligand profile

ZINC182296

Virtual-screening candidate from ZINC.

Bound to: VK055_2844 — ppa

Via homolog UniProt Q3JUV5 Formula C₁₂H₁₁BrN₂
Tanimoto 0.72
Mol. weight 263.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC182296
UniProt (similar protein)
Q3JUV5
Tanimoto
0.719
Target protein
VK055_2844

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.14 Da
LogP (Crippen) 3.46
H-bond donors 1
H-bond acceptors 2
TPSA 24.92 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.08
Formula C₁₂H₁₁BrN₂

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 24.9
  • −1 ≤ LogP ≤ 5 3.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.1
  • LogP ≤ 5 3.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 24.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Brc1ccc(NCc2cccnc2)cc1
InChI 
InChI=1S/C12H11BrN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
InChIKey 
ILYQEKJJMMIQJS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
11X
Homolog
Q3JUV5

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_2844.

PDB 8

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)