Ligand profile

Y22

Bioactivity hit from ChEMBL on a similar protein.

Bound to: O00116

Via homolog UniProt P9WJF1 Formula C₁₈H₁₁F₆N₃O₂
pchembl 6.92 ~120.2 nM
Mol. weight 415.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Y22
UniProt (similar protein)
P9WJF1
pchembl
6.920 (~120.2 nM)
Target protein
O00116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.29 Da
LogP (Crippen) 4.98
H-bond donors 2
H-bond acceptors 4
TPSA 75.11 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.17
Formula C₁₈H₁₁F₆N₃O₂

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 75.1
  • −1 ≤ LogP ≤ 5 4.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.3
  • LogP ≤ 5 4.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 75.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C(F)(F)F
InChI 
InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
InChIKey 
FEJSMMIZTOMLEL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF01565' 'PF04030

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to O00116.

PDB 63

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)