Ligand profile

ZINC83852841

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q16853 Formula C₁₄H₂₄N₂
Tanimoto 0.57
Mol. weight 220.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC83852841
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 220.36 Da
LogP (Crippen) 2.14
H-bond donors 1
H-bond acceptors 2
TPSA 29.26 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.57
Formula C₁₄H₂₄N₂

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 29.3
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.4
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 29.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](N)CN(C)CCc1ccccc1
InChI 
InChI=1S/C14H24N2/c1-12(2)14(15)11-16(3)10-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11,15H2,1-3H3/t14-/m0/s1
InChIKey 
GDFRWCWKZQLZAW-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1241067
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)