Ligand profile

ZINC1708388

Virtual-screening candidate from ZINC.

Bound to: VK055_1328 — cupin superfamily protein

Via homolog UniProt Q9H6W3 Formula C₁₉H₁₃NO₂
Tanimoto 0.55
Mol. weight 287.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1708388
UniProt (similar protein)
Q9H6W3
Tanimoto
0.548
Target protein
VK055_1328

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.32 Da
LogP (Crippen) 3.54
H-bond donors 0
H-bond acceptors 3
TPSA 47.03 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₉H₁₃NO₂

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 47.0
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 47.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)c1ccnc(C(=O)c2ccccc2)c1
InChI 
InChI=1S/C19H13NO2/c21-18(14-7-3-1-4-8-14)16-11-12-20-17(13-16)19(22)15-9-5-2-6-10-15/h1-13H
InChIKey 
KFGGLOLUGGBEDS-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
PD2
Homolog
Q9H6W3

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_1328.

PDB 5

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)