Ligand profile

ZINC19261613

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt P12807 Formula C₁₅H₁₇NO
Tanimoto 0.58
Mol. weight 227.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19261613
UniProt (similar protein)
P12807
Tanimoto
0.583
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.31 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 2
TPSA 35.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.20
Formula C₁₅H₁₇NO

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 35.2
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 35.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCc1cccc(COCc2ccccc2)c1
InChI 
InChI=1S/C15H17NO/c16-10-14-7-4-8-15(9-14)12-17-11-13-5-2-1-3-6-13/h1-9H,10-12,16H2
InChIKey 
YSCFZTBGWPBNLY-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)