Ligand profile

F6L

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

Bound to: VK055_0887 — beta-galactosidase

Via homolog PDB 7btk UniProt P00722 Formula C₃₂H₃₄NO₈⁺
Mol. weight 560.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F6L
PDB
7btk
UniProt (similar protein)
P00722
Target protein
VK055_0887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 560.62 Da
LogP (Crippen) 2.85
H-bond donors 5
H-bond acceptors 7
TPSA 139.69 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 41
Fraction sp³ C 0.31
Formula C₃₂H₃₄NO₈⁺

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 2.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 560.6
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • 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)Cc5ccc(cc5)C(=O)O)C
InChI 
InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
InChIKey 
ZRXNUVMWWIBYNP-BARJCIPKSA-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)