Ligand profile

ZINC2382315901

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q16853 Formula C₁₆H₂₂N₄
Tanimoto 0.61
Mol. weight 270.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382315901
UniProt (similar protein)
Q16853
Tanimoto
0.613
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.38 Da
LogP (Crippen) 1.85
H-bond donors 4
H-bond acceptors 4
TPSA 62.11 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.25
Formula C₁₆H₂₂N₄

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 62.1
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.4
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 62.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNCCc1ccccc1NNCCc1ccccc1
InChI 
InChI=1S/C16H22N4/c17-18-12-11-15-8-4-5-9-16(15)20-19-13-10-14-6-2-1-3-7-14/h1-9,18-20H,10-13,17H2
InChIKey 
VBQKMPQKGUXKGH-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)