Ligand profile

ZINC15768845

Virtual-screening candidate from ZINC.

Bound to: VK055_4005 — urease subunit gamma

Via homolog UniProt P41022 Formula C₁₈H₁₄O₈S₂
Tanimoto 0.57
Mol. weight 422.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15768845
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 422.44 Da
LogP (Crippen) 2.17
H-bond donors 4
H-bond acceptors 8
TPSA 149.20 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₁₈H₁₄O₈S₂

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 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.4
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1cccc(S(=O)(=O)c2cc(O)ccc2O)c1)c1cc(O)ccc1O
InChI 
InChI=1S/C18H14O8S2/c19-11-4-6-15(21)17(8-11)27(23,24)13-2-1-3-14(10-13)28(25,26)18-9-12(20)5-7-16(18)22/h1-10,19-22H
InChIKey 
KYRYMBCZFFDTFC-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)