Ligand profile

ZINC2723092

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₂₁H₂₃N₃O₂S
Tanimoto 0.63
Mol. weight 381.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2723092
UniProt (similar protein)
P69996
Tanimoto
0.635
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.50 Da
LogP (Crippen) 4.62
H-bond donors 1
H-bond acceptors 5
TPSA 56.15 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.24
Formula C₂₁H₂₃N₃O₂S

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 56.1
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.5
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 56.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)cc1
InChI 
InChI=1S/C21H23N3O2S/c1-4-26-19-7-5-17(6-8-19)23-20(25)14-27-21-22-9-10-24(21)18-12-15(2)11-16(3)13-18/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKey 
ZQAKZUNZIUUGMB-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
DJM
Homolog
P69996

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_4003.

PDB 9

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)