Ligand profile

ZINC50040300

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q16853 Formula C₈H₁₁BrN₂
Tanimoto 0.57
Mol. weight 215.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC50040300
UniProt (similar protein)
Q16853
Tanimoto
0.571
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.09 Da
LogP (Crippen) 1.45
H-bond donors 2
H-bond acceptors 2
TPSA 38.05 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.25
Formula C₈H₁₁BrN₂

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 38.0
  • −1 ≤ LogP ≤ 5 1.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.1
  • LogP ≤ 5 1.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNCCc1cccc(Br)c1
InChI 
InChI=1S/C8H11BrN2/c9-8-3-1-2-7(6-8)4-5-11-10/h1-3,6,11H,4-5,10H2
InChIKey 
QMIIZTQJPWARDU-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
CHEMBL1089
Homolog
Q16853

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_1043.

PDB 15

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 9

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)