Ligand profile

ZINC77325824

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q9TTK6 Formula C₂₁H₂₀N₂O
Tanimoto 0.56
Mol. weight 316.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77325824
UniProt (similar protein)
Q9TTK6
Tanimoto
0.561
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.40 Da
LogP (Crippen) 3.74
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.10
Formula C₂₁H₂₀N₂O

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 55.1
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1cccc(CNCc2cccc(-c3ccccc3)c2)c1
InChI 
InChI=1S/C21H20N2O/c22-21(24)20-11-5-7-17(13-20)15-23-14-16-6-4-10-19(12-16)18-8-2-1-3-9-18/h1-13,23H,14-15H2,(H2,22,24)
InChIKey 
BLSLJZZMTDRHLZ-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
CHEMBL3990105
Homolog
Q9TTK6

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)