Ligand profile

ZINC409791

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt P46881 Formula C₁₉H₂₄O₂
Tanimoto 0.60
Mol. weight 284.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC409791
UniProt (similar protein)
P46881
Tanimoto
0.600
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.40 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.37
Formula C₁₉H₂₄O₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCc1ccc(CCCc2ccc(CCO)cc2)cc1
InChI 
InChI=1S/C19H24O2/c20-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-21/h4-11,20-21H,1-3,12-15H2
InChIKey 
MIKYGCHUWSMOKU-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
PEL
Homolog
P46881

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)