Ligand profile

CHEMBL4114272

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₆H₃₄O₅
pchembl 9.23 ~0.6 nM
Mol. weight 426.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4114272
UniProt (similar protein)
P31639
pchembl
9.230 (~0.6 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.55 Da
LogP (Crippen) 2.54
H-bond donors 4
H-bond acceptors 5
TPSA 90.15 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.54
Formula C₂₆H₃₄O₅

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 90.2
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.6
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCCC3)cc1
InChI 
InChI=1S/C26H34O5/c1-3-16-8-10-17(11-9-16)12-18-13-21(20-7-5-4-6-19(20)15(18)2)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKey 
RFBRRXRFMKJCAK-RTJMFUJLSA-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
399160
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_3809.

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)