Ligand profile

ZINC15443713

Virtual-screening candidate from ZINC.

Bound to: VK055_0268 — yceI-like domain protein

Via homolog UniProt Q0PB90 Formula C₁₁H₁₂N₂O₄
Tanimoto 0.55
Mol. weight 236.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15443713
UniProt (similar protein)
Q0PB90
Tanimoto
0.553
Target protein
VK055_0268

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.23 Da
LogP (Crippen) 1.89
H-bond donors 1
H-bond acceptors 4
TPSA 83.68 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₁H₁₂N₂O₄

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 83.7
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.2
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChI 
InChI=1S/C11H12N2O4/c14-11(15)9-7-8(12-5-1-2-6-12)3-4-10(9)13(16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey 
LNUUYCCKQBKIIJ-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
MNB
Homolog
Q0PB90

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_0268.

PDB 8

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)