Ligand profile

FD8

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

Bound to: KP13_31481 — Fumarate reductase flavoprotein subunit

Via homolog PDB 3ae9 UniProt Q0QF01 Formula C₂₀H₉F₈NO₂
Mol. weight 447.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FD8
PDB
3ae9
UniProt (similar protein)
Q0QF01
Target protein
KP13_31481

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.28 Da
LogP (Crippen) 6.45
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.05
Formula C₂₀H₉F₈NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 6.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 447.3
  • LogP ≤ 5 6.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F
InChI 
InChI=1S/C20H9F8NO2/c21-13-14(22)16(24)18(17(25)15(13)23)31-10-5-3-4-9(8-10)29-19(30)11-6-1-2-7-12(11)20(26,27)28/h1-8H,(H,29,30)
InChIKey 
ZTJJBXFGRJEBCQ-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)