Ligand profile

ZINC2040313

Virtual-screening candidate from ZINC.

Bound to: VK055_0432 — amidohydrolase family protein

Via homolog UniProt Q6SJY7 Formula C₁₁H₂₁N₅OS
Tanimoto 0.62
Mol. weight 271.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2040313
UniProt (similar protein)
Q6SJY7
Tanimoto
0.615
Target protein
VK055_0432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.39 Da
LogP (Crippen) 1.86
H-bond donors 2
H-bond acceptors 7
TPSA 71.96 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.73
Formula C₁₁H₂₁N₅OS

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 72.0
  • −1 ≤ LogP ≤ 5 1.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.4
  • LogP ≤ 5 1.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 72.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCCNc1nc(NC(C)C)nc(SC)n1
InChI 
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)
InChIKey 
DDUIUBPJPOKOMV-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)