Ligand profile

CHEMBL3703861

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₄H₂₇ClO₇
pchembl 9.21 ~0.6 nM
Mol. weight 462.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3703861
UniProt (similar protein)
P31639
pchembl
9.210 (~0.6 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.93 Da
LogP (Crippen) 1.71
H-bond donors 4
H-bond acceptors 7
TPSA 108.61 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₄H₂₇ClO₇

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 108.6
  • −1 ≤ LogP ≤ 5 1.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 462.9
  • LogP ≤ 5 1.71
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 108.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C24H27ClO7/c25-20-13(8-12-4-5-17-18(9-12)31-7-6-30-17)10-16(14-2-1-3-15(14)20)24-23(29)22(28)21(27)19(11-26)32-24/h4-5,9-10,19,21-24,26-29H,1-3,6-8,11H2/t19-,21-,22+,23-,24+/m1/s1
InChIKey 
YUOWKWZMUURPCE-ZXGKGEBGSA-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
302226
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)