Ligand profile

ZINC4249534

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₁₁H₁₀ClN₃O₂S
Tanimoto 0.65
Mol. weight 283.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4249534
UniProt (similar protein)
P69996
Tanimoto
0.652
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.74 Da
LogP (Crippen) 2.12
H-bond donors 2
H-bond acceptors 5
TPSA 67.15 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.09
Formula C₁₁H₁₀ClN₃O₂S

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 67.2
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.7
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 67.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CSc1nccn1-c1cccc(Cl)c1)NO
InChI 
InChI=1S/C11H10ClN3O2S/c12-8-2-1-3-9(6-8)15-5-4-13-11(15)18-7-10(16)14-17/h1-6,17H,7H2,(H,14,16)
InChIKey 
UWBSKAUKCJASEI-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)