Ligand profile

XQ9

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5alz UniProt P34913 Formula C₁₇H₂₉N₃O₃S
Mol. weight 355.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XQ9
PDB
5alz
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.50 Da
LogP (Crippen) 1.68
H-bond donors 2
H-bond acceptors 3
TPSA 78.51 Ų
Rotatable bonds 3
Aromatic rings 0 / 5
Heavy atoms 24
Fraction sp³ C 0.94
Formula C₁₇H₂₉N₃O₃S

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 78.5
  • −1 ≤ LogP ≤ 5 1.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.5
  • LogP ≤ 5 1.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI 
InChI=1S/C17H29N3O3S/c1-24(22,23)20-4-2-15(3-5-20)18-16(21)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,2-11H2,1H3,(H2,18,19,21)
InChIKey 
DBPGHZGPUBWOQS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

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_0681.

PDB 98

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)