Ligand profile

ZINC12797932

Virtual-screening candidate from ZINC.

Bound to: VK055_0568 — zinc-binding dehydrogenase family protein

Via homolog UniProt Q9EQZ5 Formula C₂₄H₂₆ClN₃O₃
Tanimoto 0.72
Mol. weight 439.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12797932
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.719
Target protein
VK055_0568

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.94 Da
LogP (Crippen) 3.62
H-bond donors 0
H-bond acceptors 5
TPSA 54.78 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.33
Formula C₂₄H₂₆ClN₃O₃

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 54.8
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.9
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)N1CCN(C)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C24H26ClN3O3/c1-16-20(15-23(29)27-12-10-26(2)11-13-27)21-14-19(31-3)8-9-22(21)28(16)24(30)17-4-6-18(25)7-5-17/h4-9,14H,10-13,15H2,1-3H3
InChIKey 
ITZXGGAPJFMWMH-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)