Ligand profile

UQ8

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

Bound to: VK055_0551 — bacterial Cytochrome Ubiquinol Oxidase family protein

Via homolog PDB 6rko UniProt P0ABJ9 Formula C₄₉H₇₄O₄
Mol. weight 727.13 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
UQ8
PDB
6rko
UniProt (similar protein)
P0ABJ9
Target protein
VK055_0551

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 727.13 Da
LogP (Crippen) 14.40
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 25
Aromatic rings 0 / 1
Heavy atoms 53
Fraction sp³ C 0.55
Formula C₄₉H₇₄O₄

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 52.6
  • −1 ≤ LogP ≤ 5 14.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 727.1
  • LogP ≤ 5 14.40
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 25
  • TPSA ≤ 140 Ų 52.6
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
InChI 
InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34?
InChIKey 
ICFIZJQGJAJRSU-XCLXCXQKSA-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
PF02322

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_0551.

PDB 4

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)