Ligand profile

CHEMBL2425619

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt O15245 Formula C₈H₂₀BrN
Mol. weight 218.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2425619
UniProt (similar protein)
O15245
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.13 Da
LogP (Crippen) -1.11
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 1.00
Formula C₈H₂₀BrN

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 0.0
  • −1 ≤ LogP ≤ 5 -1.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.1
  • LogP ≤ 5 -1.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]
InChI 
InChI=1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1/i5+2,6+2,7+2,8+2;
InChIKey 
HWCKGOZZJDHMNC-UVYPSEKWSA-M

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
Active
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)