Ligand profile

ZINC88243074

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q16853 Formula C₁₅H₂₆N₂
Tanimoto 0.58
Mol. weight 234.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC88243074
UniProt (similar protein)
Q16853
Tanimoto
0.583
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.39 Da
LogP (Crippen) 2.53
H-bond donors 1
H-bond acceptors 2
TPSA 29.26 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.60
Formula C₁₅H₂₆N₂

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 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.4
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 29.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](N)CN(C)CCc1ccccc1
InChI 
InChI=1S/C15H26N2/c1-13(2)11-15(16)12-17(3)10-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12,16H2,1-3H3/t15-/m1/s1
InChIKey 
JXNOAOYAJFEBCE-OAHLLOKOSA-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)