Ligand profile

ZINC144246453

Virtual-screening candidate from ZINC.

Bound to: VK055_0778 — bacterial Cytochrome Ubiquinol Oxidase family protein

Via homolog UniProt P0ABJ9 Formula C₂₀H₄₃N₂O₅P
Tanimoto 0.56
Mol. weight 422.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC144246453
UniProt (similar protein)
P0ABJ9
Tanimoto
0.561
Target protein
VK055_0778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.55 Da
LogP (Crippen) 4.02
H-bond donors 4
H-bond acceptors 6
TPSA 128.03 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.90
Formula C₂₀H₄₃N₂O₅P

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 128.0
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.5
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 128.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@@](=O)(O)OCCN
InChI 
InChI=1S/C20H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)19(22)18-27-28(24,25)26-17-16-21/h14-15,19-20,23H,2-13,16-18,21-22H2,1H3,(H,24,25)/b15-14+/t19-,20+/m0/s1
InChIKey 
BPQSOCLDFWBDKN-PPQGUHKJSA-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)