Ligand profile

F4X

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0887 — beta-galactosidase

Via homolog PDB 7brs UniProt P00722 Formula C₃₂H₄₂NO₈⁺
Mol. weight 568.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F4X
PDB
7brs
UniProt (similar protein)
P00722
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 568.69 Da
LogP (Crippen) 3.38
H-bond donors 5
H-bond acceptors 7
TPSA 139.69 Ų
Rotatable bonds 13
Aromatic rings 2 / 4
Heavy atoms 41
Fraction sp³ C 0.50
Formula C₃₂H₄₂NO₈⁺

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 139.7
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 568.7
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 139.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(c2ccccc2[N+](=C1/C=C/c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CCCCCCCC(=O)O)C
InChI 
InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
InChIKey 
XYRPYNRUMDVKEZ-ZUPFTECCSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00703' 'PF02836' 'PF02837' 'PF02929

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_0887.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

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)