Ligand profile

ZINC71771467

Virtual-screening candidate from ZINC.

Bound to: VK055_1076 — zinc-binding dehydrogenase family protein

Via homolog UniProt P42328 Formula C₁₄H₂₈N₂O₂
Tanimoto 0.53
Mol. weight 256.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71771467
UniProt (similar protein)
P42328
Tanimoto
0.529
Target protein
VK055_1076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.39 Da
LogP (Crippen) 2.64
H-bond donors 2
H-bond acceptors 2
TPSA 86.18 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.86
Formula C₁₄H₂₈N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 86.2
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.4
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 86.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CCCCCCCCCCCCC(N)=O
InChI 
InChI=1S/C14H28N2O2/c15-13(17)11-9-7-5-3-1-2-4-6-8-10-12-14(16)18/h1-12H2,(H2,15,17)(H2,16,18)
InChIKey 
MJUDKYVSUQWNTB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
BMD
Homolog
P42328

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_1076.

PDB 9

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)