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Target overview · Chemical properties & annotations
PFNA (perfluorononanoic acid)
Campaign Overview
- Campaigns
- 3
- Candidates
- 476
- Pharmacophore Features
- 12
- Best WeaveRank
- 2.54
Ligand Identity
- Name
- PFNA (perfluorononanoic acid)
- Modality
- Small Molecule
- SMILES
- O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- PubChem CID
- 67821 ↗
Compound Details
- IUPAC Name
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
- Molecular Formula
- C9HF17O2
- Molecular Weight
- 464.08 g/mol
- InChI
- InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
- InChI Key
- UZUFPBIDKMEQEQ-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.534
- Molecular Weight
- 464.07 g/mol
- logP
- 5.08
- H-Bond Donors
- 1
- H-Bond Acceptors
- 1
- Rotatable Bonds
- 7
- Lipinski Violations
- 1
- ADMET Risk
- 0.41
- ADMET Toxicity Risk
- 0.68
- Synthetic Accessibility
- 0.81
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6H-Bond Acceptor
3H-Bond Donor
3Negative Ionizable
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 2.54 | — | boltzgen |
| BG_SM_DENOVO… | 1.52 | — | boltzgen |
| BG_SM_DENOVO… | 1.37 | — | boltzgen |
| BG_SM_DENOVO… | 1.35 | — | boltzgen |
Related Articles
Designing Protein Binders Against PFNA: A Ligand-Conditioned Campaign
A full AffiniBind campaign against perfluorononanoic acid generated 194 binder candidates, with the top design reaching a docking score of -9.50 kcal/mol and a generator confidence of 0.9549.
Computational Protein Engineering10 min read
PFNA Binder Design: A Ligand-Conditioned Campaign Against Perfluorononanoic Acid
A ligand-conditioned design campaign targeting perfluorononanoic acid produced 175 binder candidates, with the top-ranked design reaching a docking score of -6.88 kcal/mol and a generator confidence of 0.9214.
Computational Protein Engineering12 min read
PFNA Binder Design with AffiniBind: A Perfluorinated Acid Target
A ligand-conditioned binder campaign against perfluorononanoic acid generated 107 candidates, with the top design docking at -9.00 kcal/mol and a target QED of 0.534.
Computational Protein Engineering11 min read