Ligand profile

ZINC16944385

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt Q8VHL0 Formula C₂₄H₂₄N₄O₃S
Tanimoto 0.81
Mol. weight 448.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16944385
UniProt (similar protein)
Q8VHL0
Tanimoto
0.815
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.55 Da
LogP (Crippen) 4.61
H-bond donors 1
H-bond acceptors 6
TPSA 84.42 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.17
Formula C₂₄H₂₄N₄O₃S

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 84.4
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 448.5
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1
InChI 
InChI=1S/C24H24N4O3S/c1-16-9-10-17(15-22(16)32(29,30)28(2)3)23-20-7-5-6-8-21(20)24(27-26-23)25-18-11-13-19(31-4)14-12-18/h5-15H,1-4H3,(H,25,27)
InChIKey 
OBCBVWVWOVZSQF-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)