Ligand profile

ZINC1700194

Virtual-screening candidate from ZINC.

Bound to: VK055_4005 — urease subunit gamma

Via homolog UniProt P41022 Formula C₆H₆O₇S₂
Tanimoto 0.65
Mol. weight 254.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1700194
UniProt (similar protein)
P41022
Tanimoto
0.654
Target protein
VK055_4005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.24 Da
LogP (Crippen) -0.11
H-bond donors 3
H-bond acceptors 5
TPSA 128.97 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₆H₆O₇S₂

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 129.0
  • −1 ≤ LogP ≤ 5 -0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.2
  • LogP ≤ 5 -0.11
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 129.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)c1ccc(O)c(S(=O)(=O)O)c1
InChI 
InChI=1S/C6H6O7S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)
InChIKey 
JXBUOZMYKQDZFY-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
DBX
Homolog
P41022

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_4005.

PDB 2

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)