Ligand profile

ZINC2690513

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₂₃H₂₁N₅O₂S₂
Tanimoto 0.80
Mol. weight 463.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2690513
UniProt (similar protein)
Q8VHL0
Tanimoto
0.797
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.59 Da
LogP (Crippen) 4.91
H-bond donors 1
H-bond acceptors 8
TPSA 89.25 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 32
Fraction sp³ C 0.17
Formula C₂₃H₂₁N₅O₂S₂

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 4.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.6
  • LogP ≤ 5 4.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 89.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2ccccc23)cc1
InChI 
InChI=1S/C23H21N5O2S2/c1-15(2)16-9-11-18(12-10-16)32(29,30)23-22-25-21(24-14-17-6-5-13-31-17)19-7-3-4-8-20(19)28(22)27-26-23/h3-13,15H,14H2,1-2H3,(H,24,25)
InChIKey 
BMOQXPJLKVSKIG-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
CHEMBL1372659
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)