Ligand profile

ZINC1501016364

Virtual-screening candidate from ZINC.

Bound to: VK055_0778 — bacterial Cytochrome Ubiquinol Oxidase family protein

Via homolog UniProt P0ABJ9 Formula C₂₂H₄₄NO₇P
Tanimoto 0.77
Mol. weight 465.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1501016364
UniProt (similar protein)
P0ABJ9
Tanimoto
0.769
Target protein
VK055_0778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.57 Da
LogP (Crippen) 4.63
H-bond donors 3
H-bond acceptors 7
TPSA 128.31 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.86
Formula C₂₂H₄₄NO₇P

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 128.3
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 465.6
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 128.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN
InChI 
InChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h7-8,21,24H,2-6,9-20,23H2,1H3,(H,26,27)/b8-7-/t21-/m1/s1
InChIKey 
RVPLNCFWJATBMI-GIWCCYDRSA-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)