Ligand profile

ZINC8589517

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₈H₁₃N₅O₂S₃
Tanimoto 0.83
Mol. weight 427.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8589517
UniProt (similar protein)
Q8VHL0
Tanimoto
0.833
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.54 Da
LogP (Crippen) 3.85
H-bond donors 1
H-bond acceptors 9
TPSA 89.25 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 28
Fraction sp³ C 0.06
Formula C₁₈H₁₃N₅O₂S₃

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 89.2
  • −1 ≤ LogP ≤ 5 3.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 3.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChI 
InChI=1S/C18H13N5O2S3/c24-28(25,13-6-2-1-3-7-13)18-17-20-16(19-11-12-5-4-9-26-12)15-14(8-10-27-15)23(17)22-21-18/h1-10H,11H2,(H,19,20)
InChIKey 
DOPDXKJFMWROQC-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
CHEMBL2165785
Homolog
Q8VHL0

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_4189.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 55

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)