Ligand profile

ZINC637541

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt P97689 Formula C₂₃H₂₃N₅O₃S
Tanimoto 0.78
Mol. weight 449.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC637541
UniProt (similar protein)
P97689
Tanimoto
0.778
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.54 Da
LogP (Crippen) 2.52
H-bond donors 1
H-bond acceptors 8
TPSA 90.92 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.22
Formula C₂₃H₂₃N₅O₃S

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 90.9
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChI 
InChI=1S/C23H23N5O3S/c1-15-8-7-9-16(12-15)13-28-19-20(26(2)23(31)27(3)21(19)30)25-22(28)32-14-18(29)24-17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKey 
JTYSFJIZVRSLFH-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
CHEMBL5269927
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)