Ligand profile

ZINC113289810

Virtual-screening candidate from ZINC.

Bound to: VK055_4005 — urease subunit gamma

Via homolog UniProt P41022 Formula C₂₁H₁₅N₃O₃
Tanimoto 0.50
Mol. weight 357.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC113289810
UniProt (similar protein)
P41022
Tanimoto
0.500
Target protein
VK055_4005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.37 Da
LogP (Crippen) 3.99
H-bond donors 3
H-bond acceptors 6
TPSA 99.36 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.00
Formula C₂₁H₁₅N₃O₃

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 99.4
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.4
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(-c2nc(-c3ccc(O)cc3)nc(-c3ccc(O)cc3)n2)cc1
InChI 
InChI=1S/C21H15N3O3/c25-16-7-1-13(2-8-16)19-22-20(14-3-9-17(26)10-4-14)24-21(23-19)15-5-11-18(27)12-6-15/h1-12,25-27H
InChIKey 
GPSBTCCYBACYRE-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)