Ligand profile

ZINC257355159

Virtual-screening candidate from ZINC.

Bound to: VK055_4456 — hydrogenase 4, large subunit

Via homolog UniProt Q8DJD9 Formula C₂₂H₄₀O₁₂
Tanimoto 0.65
Mol. weight 496.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257355159
UniProt (similar protein)
Q8DJD9
Tanimoto
0.648
Target protein
VK055_4456

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.55 Da
LogP (Crippen) -1.71
H-bond donors 7
H-bond acceptors 12
TPSA 195.60 Ų
Rotatable bonds 13
Aromatic rings 0 / 2
Heavy atoms 34
Fraction sp³ C 0.95
Formula C₂₂H₄₀O₁₂

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 195.6
  • −1 ≤ LogP ≤ 5 -1.71
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 496.6
  • LogP ≤ 5 -1.71
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 195.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-14(24)31-11-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(10-23)32-21/h12-13,15-23,25-30H,2-11H2,1H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-/m1/s1
InChIKey 
NWUMPUQFMKERLR-DROKXSBBSA-N

Provenance

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

Method
LigQ nearest_k
Query
DGD
Homolog
Q8DJD9

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_4456.

PDB 29

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)