Ligand profile

8PP

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

Bound to: VK055_0268 — yceI-like domain protein

Via homolog PDB 1y0g UniProt P0A8X2 Formula C₄₆H₇₀O
Mol. weight 639.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8PP
PDB
1y0g
UniProt (similar protein)
P0A8X2
Target protein
VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 639.07 Da
LogP (Crippen) 14.99
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 23
Aromatic rings 1 / 1
Heavy atoms 47
Fraction sp³ C 0.52
Formula C₄₆H₇₀O

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 20.2
  • −1 ≤ LogP ≤ 5 14.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 639.1
  • LogP ≤ 5 14.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=CCCC(=CCC/C(=C/CC/C(=C/CCC(=CCC/C(=C/CCC(=CCCC(=CCc1ccccc1O)C)C)/C)C)/C)/C)C)C
InChI 
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21?,39-23+,40-25+,41-27?,42-29+,43-31?,44-35?
InChIKey 
VUNQJPPPTJIREN-BAIUGOJYSA-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
PF04264

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_0268.

PDB 7

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)