Ligand profile

ZINC17123903

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₂₄H₂₄N₄O₄S
Tanimoto 0.75
Mol. weight 464.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17123903
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 464.55 Da
LogP (Crippen) 3.63
H-bond donors 3
H-bond acceptors 7
TPSA 113.44 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.17
Formula C₂₄H₂₄N₄O₄S

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 113.4
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.5
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 113.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1
InChI 
InChI=1S/C24H24N4O4S/c1-16-7-8-17(15-22(16)33(30,31)25-13-14-29)23-20-5-3-4-6-21(20)24(28-27-23)26-18-9-11-19(32-2)12-10-18/h3-12,15,25,29H,13-14H2,1-2H3,(H,26,28)
InChIKey 
SJBQIZITQYJUJA-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
CHEMBL5279934
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)