Ligand profile

CHEMBL1819096

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₆H₃₃ClO₇
pchembl 9.05 ~0.9 nM
Mol. weight 493.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1819096
UniProt (similar protein)
P31639
pchembl
9.050 (~0.9 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 493.00 Da
LogP (Crippen) 3.43
H-bond donors 3
H-bond acceptors 7
TPSA 97.61 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.54
Formula C₂₆H₃₃ClO₇

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 97.6
  • −1 ≤ LogP ≤ 5 3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 493.0
  • LogP ≤ 5 3.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChI 
InChI=1S/C26H33ClO7/c1-2-32-18-8-6-16(7-9-18)12-17-13-19-21(14-20(17)27)33-11-5-3-4-10-31-15-22-23(28)24(29)25(30)26(19)34-22/h6-9,13-14,22-26,28-30H,2-5,10-12,15H2,1H3/t22-,23-,24+,25-,26+/m1/s1
InChIKey 
KWHJCXJWRDCRNS-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
277580
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)