Ligand profile

ZINC27416437

Virtual-screening candidate from ZINC.

Bound to: VK055_0778 — bacterial Cytochrome Ubiquinol Oxidase family protein

Via homolog UniProt P0ABJ9 Formula C₁₇H₃₄NO₈P
Tanimoto 0.85
Mol. weight 411.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27416437
UniProt (similar protein)
P0ABJ9
Tanimoto
0.851
Target protein
VK055_0778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.43 Da
LogP (Crippen) 2.69
H-bond donors 2
H-bond acceptors 8
TPSA 134.38 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.88
Formula C₁₇H₃₄NO₈P

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 134.4
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.4
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 134.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC
InChI 
InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKey 
PELYUHWUVHDSSU-OAHLLOKOSA-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)