Ligand profile

CHEMBL1819095

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₅H₂₉ClO₇
pchembl 9.01 ~1.0 nM
Mol. weight 476.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1819095
UniProt (similar protein)
P31639
pchembl
9.010 (~1.0 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.95 Da
LogP (Crippen) 2.82
H-bond donors 3
H-bond acceptors 7
TPSA 97.61 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.44
Formula C₂₅H₂₉ClO₇

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 2.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.0
  • LogP ≤ 5 2.82
  • 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)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChI 
InChI=1S/C25H29ClO7/c1-2-31-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)32-10-4-3-9-30-14-21-22(27)23(28)24(29)25(18)33-21/h3-8,12-13,21-25,27-29H,2,9-11,14H2,1H3/b4-3-/t21-,22-,23+,24-,25+/m1/s1
InChIKey 
BFJWSYSBSKFPOC-IHBIINJRSA-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
277578
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)