Ligand profile

ZINC4316134

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₁₇H₁₇N₅O₃S₂
Tanimoto 0.75
Mol. weight 403.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4316134
UniProt (similar protein)
Q8VHL0
Tanimoto
0.746
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.49 Da
LogP (Crippen) 2.54
H-bond donors 1
H-bond acceptors 9
TPSA 98.48 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.24
Formula C₁₇H₁₇N₅O₃S₂

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 98.5
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.5
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChI 
InChI=1S/C17H17N5O3S2/c1-11-3-5-12(6-4-11)27(23,24)17-16-19-15(18-8-9-25-2)14-13(7-10-26-14)22(16)21-20-17/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKey 
SVTXFCXYNLZWGY-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
CHEMBL1173569
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)