Ligand profile

CHEMBL3654931

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₄H₂₈F₂O₆
pchembl 9.14 ~0.7 nM
Mol. weight 450.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3654931
UniProt (similar protein)
P31639
pchembl
9.140 (~0.7 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.48 Da
LogP (Crippen) 2.23
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₄H₂₈F₂O₆

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 99.4
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1
InChI 
InChI=1S/C24H28F2O6/c1-31-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24(25)26)23-22(30)21(29)20(28)18(11-27)32-23/h5-8,10,18,20-24,27-30H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKey 
NAKDEPKSRUKKMY-IFPLKCGESA-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
302346
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)