Ligand profile

ZINC39365182

Virtual-screening candidate from ZINC.

Bound to: VK055_4005 — urease subunit gamma

Via homolog UniProt P41022 Formula C₂₅H₂₀O₄
Tanimoto 0.57
Mol. weight 384.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39365182
UniProt (similar protein)
P41022
Tanimoto
0.571
Target protein
VK055_4005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.43 Da
LogP (Crippen) 4.89
H-bond donors 4
H-bond acceptors 4
TPSA 80.92 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.04
Formula C₂₅H₂₀O₄

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 80.9
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.4
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChI 
InChI=1S/C25H20O4/c26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16,26-29H
InChIKey 
BOCLKUCIZOXUEY-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
HQE
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)