Ligand profile

ZINC36178999

Virtual-screening candidate from ZINC.

Bound to: VK055_0778 — bacterial Cytochrome Ubiquinol Oxidase family protein

Via homolog UniProt P0ABJ9 Formula C₁₉H₃₇O₈P
Tanimoto 0.64
Mol. weight 424.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36178999
UniProt (similar protein)
P0ABJ9
Tanimoto
0.640
Target protein
VK055_0778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.47 Da
LogP (Crippen) 4.27
H-bond donors 2
H-bond acceptors 6
TPSA 119.36 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.89
Formula C₁₉H₃₇O₈P

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 119.4
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 119.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChI 
InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m0/s1
InChIKey 
XYSBQYUENLDGMI-KRWDZBQOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PEE
Homolog
P0ABJ9

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_0778.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)