Ligand profile

ZINC56557

Virtual-screening candidate from ZINC.

Bound to: VK055_2045 — oxidoreductase, NAD-binding Rossmann fold family protein

Via homolog UniProt Q9TQS6 Formula C₁₆H₁₄O₂
Tanimoto 0.65
Mol. weight 238.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC56557
UniProt (similar protein)
Q9TQS6
Tanimoto
0.650
Target protein
VK055_2045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.29 Da
LogP (Crippen) 3.76
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.12
Formula C₁₆H₁₄O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.3
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChI 
InChI=1S/C16H14O2/c1-11(17)13-3-7-15(8-4-13)16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3
InChIKey 
YSTSBXDVNKYPTR-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
AC6
Homolog
Q9TQS6

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_2045.

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)