Ligand profile

CHEMBL485830

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P13866 Formula C₁₃H₂₂N₄O₆
pchembl 9.80 ~0.2 nM
Mol. weight 330.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL485830
UniProt (similar protein)
P13866
pchembl
9.800 (~0.2 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.34 Da
LogP (Crippen) -2.87
H-bond donors 5
H-bond acceptors 6
TPSA 176.05 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 0.69
Formula C₁₃H₂₂N₄O₆

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 176.1
  • −1 ≤ LogP ≤ 5 -2.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.3
  • LogP ≤ 5 -2.87
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 176.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChI 
InChI=1S/C13H22N4O6/c14-7(3-4-10(15)19)11(20)16-8(6-18)12(21)17-5-1-2-9(17)13(22)23/h7-9,18H,1-6,14H2,(H2,15,19)(H,16,20)(H,22,23)/t7-,8-,9-/m0/s1
InChIKey 
SYZZMPFLOLSMHL-CIUDSAMLSA-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
Active
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)