Ligand profile

CHEMBL3703905

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₅H₂₉ClO₆
pchembl 9.06 ~0.9 nM
Mol. weight 460.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3703905
UniProt (similar protein)
P31639
pchembl
9.060 (~0.9 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 460.95 Da
LogP (Crippen) 2.65
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.52
Formula C₂₅H₂₉ClO₆

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 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 461.0
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C25H29ClO6/c26-20-16(10-13-3-5-14(6-4-13)15-7-8-15)11-18(17-2-1-9-31-24(17)20)25-23(30)22(29)21(28)19(12-27)32-25/h3-6,11,15,19,21-23,25,27-30H,1-2,7-10,12H2/t19-,21-,22+,23-,25+/m1/s1
InChIKey 
JTNAIURFWNSTMK-HPWZOEIVSA-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
302271
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)