Ligand profile

ZINC1569716

Virtual-screening candidate from ZINC.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q6DHI5 Formula C₁₁H₁₂N₂O₄
Tanimoto 0.85
Mol. weight 236.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1569716
UniProt (similar protein)
Q6DHI5
Tanimoto
0.846
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.23 Da
LogP (Crippen) -0.38
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.18
Formula C₁₁H₁₂N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 -0.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.2
  • LogP ≤ 5 -0.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)CNC(=O)c1ccccc1
InChI 
InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)
InChIKey 
FWYPSSZPXQVFRB-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
GZB
Homolog
Q6DHI5

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_1346.

PDB 21

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 85

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)