Ligand profile

ZINC9969223

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₂₁H₁₉N₅O₃S₂
Tanimoto 0.78
Mol. weight 453.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9969223
UniProt (similar protein)
Q8VHL0
Tanimoto
0.779
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.55 Da
LogP (Crippen) 4.50
H-bond donors 1
H-bond acceptors 9
TPSA 102.39 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 31
Fraction sp³ C 0.19
Formula C₂₁H₁₉N₅O₃S₂

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 102.4
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1
InChI 
InChI=1S/C21H19N5O3S2/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h3-11,13H,12H2,1-2H3,(H,22,23)
InChIKey 
KIPQCPBSRJDYBC-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
CHEMBL2391346
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)