Ligand profile

4LS

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

Bound to: VK055_4167 — 3-octaprenyl-4-hydroxybenzoate decarboxylase together with UbiG

Via homolog PDB 6qlj UniProt A0A072ZCW8 Formula C₂₂H₃₁N₄O₉P
Mol. weight 526.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4LS
PDB
6qlj
UniProt (similar protein)
A0A072ZCW8
Target protein
VK055_4167

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 526.48 Da
LogP (Crippen) 0.43
H-bond donors 7
H-bond acceptors 9
TPSA 199.65 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 36
Fraction sp³ C 0.45
Formula C₂₂H₃₁N₄O₉P

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 199.6
  • −1 ≤ LogP ≤ 5 0.43
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 526.5
  • LogP ≤ 5 0.43
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 199.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI 
InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1
InChIKey 
BJBVBUWJZZTUOU-SCTDSRPQSA-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
PF02441

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_4167.

PDB 7

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)