Ligand profile

ZINC5075749

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q62668 Formula C₁₇H₂₀N₂O₅S₂
Tanimoto 1.00
Mol. weight 396.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5075749
UniProt (similar protein)
Q62668
Tanimoto
1.000
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.49 Da
LogP (Crippen) 2.34
H-bond donors 1
H-bond acceptors 5
TPSA 92.78 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.29
Formula C₁₇H₂₀N₂O₅S₂

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 92.8
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.5
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1
InChI 
InChI=1S/C17H20N2O5S2/c1-13-7-8-16(24-2)17(11-13)26(22,23)18-14-5-3-6-15(12-14)19-9-4-10-25(19,20)21/h3,5-8,11-12,18H,4,9-10H2,1-2H3
InChIKey 
KCKBCBJDYVVUFB-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
CHEMBL4875031
Homolog
Q62668

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)