Ligand profile

ZINC618073234

Virtual-screening candidate from ZINC.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt Q923I7 Formula C₂₃H₂₇ClO₇
Tanimoto 0.75
Mol. weight 450.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC618073234
UniProt (similar protein)
Q923I7
Tanimoto
0.746
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.92 Da
LogP (Crippen) 2.23
H-bond donors 3
H-bond acceptors 7
TPSA 97.61 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.48
Formula C₂₃H₂₇ClO₇

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 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.9
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C23H27ClO7/c1-28-23-21(27)19(25)20(26)22(31-23)14-4-7-18(24)15(11-14)10-13-2-5-16(6-3-13)30-17-8-9-29-12-17/h2-7,11,17,19-23,25-27H,8-10,12H2,1H3/t17-,19-,20-,21+,22-,23+/m1/s1
InChIKey 
SUXVCWLPMZFCBT-VUOLKEHKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL566484
Homolog
Q923I7

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)