Ligand profile

CF3

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog PDB 2gh6 UniProt Q70I53 Formula C₁₅H₁₈F₃NO₂
Mol. weight 301.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CF3
PDB
2gh6
UniProt (similar protein)
Q70I53
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.31 Da
LogP (Crippen) 4.10
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.47
Formula C₁₅H₁₈F₃NO₂

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 46.2
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F
InChI 
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
InChIKey 
KRCXZGYVOZSCSF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00850

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03495.

PDB 45

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 50

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

Compound Similarity (Tanimoto)