Ligand profile

ZINC2723087

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₂₀H₂₁N₃O₂S
Tanimoto 0.65
Mol. weight 367.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2723087
UniProt (similar protein)
P69996
Tanimoto
0.647
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.47 Da
LogP (Crippen) 4.23
H-bond donors 1
H-bond acceptors 5
TPSA 56.15 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.20
Formula C₂₀H₂₁N₃O₂S

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 4.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.5
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 56.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)cc1
InChI 
InChI=1S/C20H21N3O2S/c1-14-10-15(2)12-17(11-14)23-9-8-21-20(23)26-13-19(24)22-16-4-6-18(25-3)7-5-16/h4-12H,13H2,1-3H3,(H,22,24)
InChIKey 
AMWJOHFZGHDYIH-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)