Ligand profile

CHEMBL521026

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P13866 Formula C₁₅H₂₄N₄O₇
pchembl 9.77 ~0.2 nM
Mol. weight 372.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL521026
UniProt (similar protein)
P13866
pchembl
9.770 (~0.2 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.38 Da
LogP (Crippen) -2.69
H-bond donors 5
H-bond acceptors 6
TPSA 179.13 Ų
Rotatable bonds 9
Aromatic rings 0 / 1
Heavy atoms 26
Fraction sp³ C 0.67
Formula C₁₅H₂₄N₄O₇

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 179.1
  • −1 ≤ LogP ≤ 5 -2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 -2.69
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 179.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChI 
InChI=1S/C15H24N4O7/c1-8(21)19-6-2-3-11(19)14(24)18-10(7-20)13(23)17-9(15(25)26)4-5-12(16)22/h9-11,20H,2-7H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKey 
HPQBUPGLRXIKEL-DCAQKATOSA-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
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)