Campaign Overview
- Campaigns
- 3
- Candidates
- 506
- Pharmacophore Features
- 12
- Best WeaveRank
- 2.58
Ligand Identity
- Name
- PFHpA (perfluoroheptanoic 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)F
- PubChem CID
- 67818 ↗
Compound Details
- IUPAC Name
- 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
- Molecular Formula
- C7HF13O2
- Molecular Weight
- 364.06 g/mol
- InChI
- InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
- InChI Key
- ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.754
- Molecular Weight
- 364.06 g/mol
- logP
- 3.81
- H-Bond Donors
- 1
- H-Bond Acceptors
- 1
- Rotatable Bonds
- 5
- Lipinski Violations
- 0
- ADMET Risk
- 0.38
- ADMET Toxicity Risk
- 0.72
- 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… | 2.58 | — | boltzgen |
| BG_SM_DENOVO… | 2.54 | — | boltzgen |
| BG_SM_DENOVO… | 2.42 | — | boltzgen |
| BG_SM_DENOVO… | 1.89 | — | boltzgen |
| BG_SM_DENOVO… | 1.84 | — | boltzgen |
Related Articles
Designing Protein Binders for PFHpA: A Ligand-Conditioned Campaign
A ligand-conditioned binder design campaign targeting perfluoroheptanoic acid produced 195 candidates, with the best docking score reaching -9.23 kcal/mol and a top generator confidence of 0.9374.
Computational Protein Engineering11 min read
PFHpA Binder Design with AffiniBind: A Perfluorinated Acid Target
A ligand-conditioned design campaign targeting perfluoroheptanoic acid generated 196 candidate binders, with the top design reaching a docking score of -7.51 kcal/mol and a generator confidence of 0.9234.
Computational Protein Engineering9 min read
Designing Protein Binders Against PFHpA: A Ligand-Conditioned Campaign
A ligand-conditioned design campaign targeting perfluoroheptanoic acid produced 115 binder candidates, with the top design reaching a docking score of -7.84 kcal/mol and a generator confidence score of 0.9166.
Computational Protein Engineering12 min read