Ligand profile

ZINC38072395

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt P12807 Formula C₁₉H₁₇N
Tanimoto 0.68
Mol. weight 259.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38072395
UniProt (similar protein)
P12807
Tanimoto
0.684
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.35 Da
LogP (Crippen) 4.48
H-bond donors 1
H-bond acceptors 1
TPSA 26.02 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.05
Formula C₁₉H₁₇N

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 26.0
  • −1 ≤ LogP ≤ 5 4.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.4
  • LogP ≤ 5 4.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 26.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChI 
InChI=1S/C19H17N/c20-14-15-6-8-17(9-7-15)19-12-10-18(11-13-19)16-4-2-1-3-5-16/h1-13H,14,20H2
InChIKey 
JYKDCRNRDODAAC-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
ABN
Homolog
P12807

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)