Ligand profile

ZINC2267469

Virtual-screening candidate from ZINC.

Bound to: VK055_0432 — amidohydrolase family protein

Via homolog UniProt Q6SJY7 Formula C₁₀H₁₉N₅OS
Tanimoto 0.65
Mol. weight 257.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2267469
UniProt (similar protein)
Q6SJY7
Tanimoto
0.649
Target protein
VK055_0432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.36 Da
LogP (Crippen) 1.21
H-bond donors 3
H-bond acceptors 7
TPSA 82.96 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.70
Formula C₁₀H₁₉N₅OS

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 83.0
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.4
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 83.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNc1nc(NC(C)C)nc(SCCO)n1
InChI 
InChI=1S/C10H19N5OS/c1-4-11-8-13-9(12-7(2)3)15-10(14-8)17-6-5-16/h7,16H,4-6H2,1-3H3,(H2,11,12,13,14,15)
InChIKey 
NQIMOFKYEKUAED-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
RYN
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)