Ligand profile

ZINC2242696

Virtual-screening candidate from ZINC.

Bound to: VK055_4847 — NADH:ubiquinone oxidoreductase, membrane subunitL

Via homolog UniProt O78756 Formula C₁₁H₁₉N₃O₅
Tanimoto 0.81
Mol. weight 273.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2242696
UniProt (similar protein)
O78756
Tanimoto
0.810
Target protein
VK055_4847

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.29 Da
LogP (Crippen) -1.39
H-bond donors 4
H-bond acceptors 4
TPSA 124.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₃O₅

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 124.6
  • −1 ≤ LogP ≤ 5 -1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.3
  • LogP ≤ 5 -1.39
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChI 
InChI=1S/C11H19N3O5/c1-5(12-8(4)15)9(16)13-6(2)10(17)14-7(3)11(18)19/h5-7H,1-4H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-,7-/m0/s1
InChIKey 
DRYOODAJROGPQO-ACZMJKKPSA-N

Provenance

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

Method
LigQ nearest_k
Query
AYA
Homolog
O78756

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_4847.

PDB 28

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)