Ligand profile

QI9

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O08966 Formula C₂₀H₂₄N₂O₂
pchembl 6.55 ~281.8 nM
Mol. weight 324.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QI9
UniProt (similar protein)
O08966
pchembl
6.550 (~281.8 nM)
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.42 Da
LogP (Crippen) 3.17
H-bond donors 1
H-bond acceptors 4
TPSA 45.59 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 24
Fraction sp³ C 0.45
Formula C₂₀H₂₄N₂O₂

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 45.6
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 45.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O
InChI 
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKey 
LOUPRKONTZGTKE-WZBLMQSHSA-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
Activity
inhibitor [IC50=0.28uM]
Binding sites
PF00083

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_0737.

ChEMBL 50

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)