Ligand profile

ZINC7668515

Virtual-screening candidate from ZINC.

Bound to: VK055_0568 — zinc-binding dehydrogenase family protein

Via homolog UniProt Q9EQZ5 Formula C₂₃H₂₅ClN₂O₃
Tanimoto 0.77
Mol. weight 412.92 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7668515
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.774
Target protein
VK055_0568

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.92 Da
LogP (Crippen) 4.71
H-bond donors 0
H-bond acceptors 4
TPSA 51.54 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.30
Formula C₂₃H₂₅ClN₂O₃

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 51.5
  • −1 ≤ LogP ≤ 5 4.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.9
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 51.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChI 
InChI=1S/C23H25ClN2O3/c1-5-25(6-2)22(27)14-19-15(3)26(21-12-11-18(29-4)13-20(19)21)23(28)16-7-9-17(24)10-8-16/h7-13H,5-6,14H2,1-4H3
InChIKey 
ARRVMXXJRVPCAR-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)