Ligand profile

ZINC19221405

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt P97689 Formula C₁₃H₁₀N₂O₂S
Tanimoto 0.80
Mol. weight 258.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19221405
UniProt (similar protein)
P97689
Tanimoto
0.800
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.30 Da
LogP (Crippen) 3.04
H-bond donors 2
H-bond acceptors 4
TPSA 76.21 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₃H₁₀N₂O₂S

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 76.2
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.3
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 76.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2nc3sc(C(=O)O)c(N)c3cc2c1
InChI 
InChI=1S/C13H10N2O2S/c1-6-2-3-9-7(4-6)5-8-10(14)11(13(16)17)18-12(8)15-9/h2-5H,14H2,1H3,(H,16,17)
InChIKey 
HPYXUKHYHKOTOF-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
CHEMBL4454312
Homolog
P97689

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)