Ligand profile

ZINC13840578

Virtual-screening candidate from ZINC.

Bound to: O00116

Via homolog UniProt P56216 Formula C₁₃H₉F₃O
Tanimoto 0.84
Mol. weight 238.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13840578
UniProt (similar protein)
P56216
Tanimoto
0.842
Target protein
O00116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.21 Da
LogP (Crippen) 4.08
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C₁₃H₉F₃O

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 20.2
  • −1 ≤ LogP ≤ 5 4.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 4.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChI 
InChI=1S/C13H9F3O/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(17)8-4-10/h1-8,17H
InChIKey 
AFPOYLCQXONCPX-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Query
FCR
Homolog
P56216

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 53

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)