Ligand profile

FZZ

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

Bound to: VK055_3138 — 3-octaprenyl-4-hydroxybenzoate decarboxylase

Via homolog PDB 4za5 UniProt A2QHE5 Formula C₂₂H₂₉N₄O₉P
Mol. weight 524.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FZZ
PDB
4za5
UniProt (similar protein)
A2QHE5
Target protein
VK055_3138

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.47 Da
LogP (Crippen) 0.54
H-bond donors 7
H-bond acceptors 10
TPSA 209.03 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 36
Fraction sp³ C 0.50
Formula C₂₂H₂₉N₄O₉P

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 209.0
  • −1 ≤ LogP ≤ 5 0.54
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 524.5
  • LogP ≤ 5 0.54
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 209.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C
InChI 
InChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1
InChIKey 
VYQCRFJWAWALRP-IYOUNJFTSA-N

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
PF01977' 'PF20696

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_3138.

PDB 21

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)