Ligand profile

ZINC15769684

Virtual-screening candidate from ZINC.

Bound to: VK055_4005 — urease subunit gamma

Via homolog UniProt P41022 Formula C₂₄H₁₈O₈S₂
Tanimoto 0.57
Mol. weight 498.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15769684
UniProt (similar protein)
P41022
Tanimoto
0.567
Target protein
VK055_4005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.53 Da
LogP (Crippen) 3.84
H-bond donors 4
H-bond acceptors 8
TPSA 149.20 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.00
Formula C₂₄H₁₈O₈S₂

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 149.2
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.5
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)c3cc(O)ccc3O)cc2)cc1)c1cc(O)ccc1O
InChI 
InChI=1S/C24H18O8S2/c25-17-5-11-21(27)23(13-17)33(29,30)19-7-1-15(2-8-19)16-3-9-20(10-4-16)34(31,32)24-14-18(26)6-12-22(24)28/h1-14,25-28H
InChIKey 
XYFHEOQJXVSNQW-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)