Campaign Overview
- Campaigns
- 3
- Candidates
- 513
- Pharmacophore Features
- 9
- Best WeaveRank
- 2.58
Ligand Identity
- Name
- PFBSA (perfluorobutanesulfonamide)
- Modality
- Small Molecule
- SMILES
- NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- PubChem CID
- 67814 ↗
Compound Details
- IUPAC Name
- 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl fluoride
- Molecular Formula
- C4F10O2S
- Molecular Weight
- 302.09 g/mol
- InChI
- InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16
- InChI Key
- LUYQYZLEHLTPBH-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.806
- Molecular Weight
- 299.11 g/mol
- logP
- 1.7
- H-Bond Donors
- 1
- H-Bond Acceptors
- 2
- Rotatable Bonds
- 3
- Lipinski Violations
- 0
- ADMET Risk
- 0.51
- ADMET Toxicity Risk
- 0.9
- Synthetic Accessibility
- 0.78
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6H-Bond Acceptor
3H-Bond Donor
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 2.58 | — | boltzgen |
| BG_SM_DENOVO… | 2.31 | — | boltzgen |
| BG_SM_DENOVO… | 2.27 | — | boltzgen |
| BG_SM_DENOVO… | 2.24 | — | boltzgen |
| BG_SM_DENOVO… | 1.33 | — | boltzgen |
Related Articles
PFBSA: A Fluorinated Sulfonamide Target for Ligand-Conditioned Binder Design
A ligand-conditioned design campaign against perfluorobutanesulfonamide generated 195 binder candidates, with a top docking score of -7.74 kcal/mol and a target QED of 0.806.
Computational Protein Engineering10 min read
PFBSA: Designing a Protein Binder Against a Perfluorinated Sulfonamide
A ligand-conditioned binder design campaign against perfluorobutanesulfonamide (PFBSA) generated 198 candidates, with a top docking score of -6.80 kcal/mol and a target-level QED of 0.806.
Computational Protein Engineering10 min read
PFBSA: Ligand-Conditioned Binder Design for Perfluorobutanesulfonamide
A ligand-conditioned design campaign targeting PFBSA generated 120 binder candidates, with the top design achieving a docking score of -6.10 kcal/mol and a generator confidence score of 0.8374.
Computational Protein Engineering10 min read