Ligand profile

F6A

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

Bound to: KP13_31481 — Fumarate reductase flavoprotein subunit

Via homolog PDB 3abv UniProt Q0QF01 Formula C₂₀H₁₄F₃NO
Mol. weight 341.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F6A
PDB
3abv
UniProt (similar protein)
Q0QF01
Target protein
KP13_31481

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.33 Da
LogP (Crippen) 5.62
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₂₀H₁₄F₃NO

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 29.1
  • −1 ≤ LogP ≤ 5 5.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 341.3
  • LogP ≤ 5 5.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2cccc(c2)NC(=O)c3ccccc3C(F)(F)F
InChI 
InChI=1S/C20H14F3NO/c21-20(22,23)18-12-5-4-11-17(18)19(25)24-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,24,25)
InChIKey 
GASNDSAXXYXEMO-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
PF01127' 'PF13534

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_31481.

PDB 35

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)