Ligand profile

CHEMBL1241067

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q16853 Formula C₁₂H₂₀N₂
pchembl 6.36 ~436.5 nM
Mol. weight 192.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1241067
UniProt (similar protein)
Q16853
pchembl
6.360 (~436.5 nM)
Target protein
VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 192.31 Da
LogP (Crippen) 2.06
H-bond donors 1
H-bond acceptors 2
TPSA 29.26 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.50
Formula C₁₂H₂₀N₂

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 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 192.3
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 29.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CN(N)CCc1ccccc1
InChI 
InChI=1S/C12H20N2/c1-11(2)10-14(13)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3
InChIKey 
YUUZCFKPFROPGT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF01179' 'PF02727' 'PF02728

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 8

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)