Ligand profile

ZINC1078304

Virtual-screening candidate from ZINC.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt P97689 Formula C₂₂H₂₀FN₅O₃S
Tanimoto 0.75
Mol. weight 453.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1078304
UniProt (similar protein)
P97689
Tanimoto
0.746
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.50 Da
LogP (Crippen) 2.35
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 0.18
Formula C₂₂H₂₀FN₅O₃S

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 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 2.35
  • 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 
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O
InChI 
InChI=1S/C22H20FN5O3S/c1-26-19-18(20(30)27(2)22(26)31)28(12-14-6-4-3-5-7-14)21(25-19)32-13-17(29)24-16-10-8-15(23)9-11-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKey 
HLOXXJUVDHNOPP-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)