Ligand profile

CHEMBL6044817

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₄H₂₈O₈
pchembl 8.83 ~1.5 nM
Mol. weight 444.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6044817
UniProt (similar protein)
P13866
pchembl
8.830 (~1.5 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.48 Da
LogP (Crippen) 0.64
H-bond donors 4
H-bond acceptors 8
TPSA 117.84 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₄H₂₈O₈

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 117.8
  • −1 ≤ LogP ≤ 5 0.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.5
  • LogP ≤ 5 0.64
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 117.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc2c(c1)OCCO2
InChI 
InChI=1S/C24H28O8/c1-2-15-4-5-17(24-22(28)20(26)21(27)23(12-25,32-24)13-31-24)11-16(15)9-14-3-6-18-19(10-14)30-8-7-29-18/h3-6,10-11,20-22,25-28H,2,7-9,12-13H2,1H3/t20-,21-,22+,23-,24-/m0/s1
InChIKey 
UOITULOOMPXSSI-LKTXNROYSA-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
804322
Binding sites
PF00474

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_2642.

ChEMBL 99

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)