Ligand profile

ZINC26728179

Virtual-screening candidate from ZINC.

Bound to: VK055_0568 — zinc-binding dehydrogenase family protein

Via homolog UniProt Q9EQZ5 Formula C₂₂H₂₂ClNO₄
Tanimoto 0.76
Mol. weight 399.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26728179
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.759
Target protein
VK055_0568

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.87 Da
LogP (Crippen) 4.79
H-bond donors 0
H-bond acceptors 5
TPSA 57.53 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.27
Formula C₂₂H₂₂ClNO₄

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 57.5
  • −1 ≤ LogP ≤ 5 4.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 399.9
  • LogP ≤ 5 4.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C22H22ClNO4/c1-13(2)28-21(25)12-18-14(3)24(20-10-9-17(27-4)11-19(18)20)22(26)15-5-7-16(23)8-6-15/h5-11,13H,12H2,1-4H3
InChIKey 
YCIPLRSQHFHPRU-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
IMN
Homolog
Q9EQZ5

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_0568.

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)