Ligand profile

ZINC37870845

Virtual-screening candidate from ZINC.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q9TTK6 Formula C₁₁H₁₅N₃O₂
Tanimoto 0.64
Mol. weight 221.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37870845
UniProt (similar protein)
Q9TTK6
Tanimoto
0.639
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.26 Da
LogP (Crippen) -0.62
H-bond donors 3
H-bond acceptors 3
TPSA 84.22 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.27
Formula C₁₁H₁₅N₃O₂

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 84.2
  • −1 ≤ LogP ≤ 5 -0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 -0.62
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC(=O)NCC(=O)NCc1ccccc1
InChI 
InChI=1S/C11H15N3O2/c12-6-10(15)14-8-11(16)13-7-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,16)(H,14,15)
InChIKey 
RMLANVRSNGOOGK-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)