Ligand profile

ZINC2475625

Virtual-screening candidate from ZINC.

Bound to: VK055_0432 — amidohydrolase family protein

Via homolog UniProt Q6SJY7 Formula C₁₂H₂₁N₅O₃
Tanimoto 0.59
Mol. weight 283.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2475625
UniProt (similar protein)
Q6SJY7
Tanimoto
0.585
Target protein
VK055_0432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.33 Da
LogP (Crippen) 1.07
H-bond donors 2
H-bond acceptors 8
TPSA 98.26 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₂H₂₁N₅O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.3
  • −1 ≤ LogP ≤ 5 1.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 1.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 98.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNc1nc(NC(C)C)nc(OCCOC(C)=O)n1
InChI 
InChI=1S/C12H21N5O3/c1-5-13-10-15-11(14-8(2)3)17-12(16-10)20-7-6-19-9(4)18/h8H,5-7H2,1-4H3,(H2,13,14,15,16,17)
InChIKey 
OJCUBWOBCRBIHM-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
AOO
Homolog
Q6SJY7

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_0432.

PDB 7

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)