Campaign Overview
- Campaigns
- 2
- Candidates
- 290
- Pharmacophore Features
- 12
- Best WeaveRank
- 1.73
Ligand Identity
- Name
- GenX (HFPO-DA)
- Modality
- Small Molecule
- SMILES
- O=C(O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
- PubChem CID
- 114481 ↗
Compound Details
- IUPAC Name
- 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
- Molecular Formula
- C6HF11O3
- Molecular Weight
- 330.05 g/mol
- InChI
- InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)
- InChI Key
- CSEBNABAWMZWIF-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.806
- Molecular Weight
- 330.05 g/mol
- logP
- 3.11
- H-Bond Donors
- 1
- H-Bond Acceptors
- 2
- Rotatable Bonds
- 4
- Lipinski Violations
- 0
- ADMET Risk
- 0.36
- ADMET Toxicity Risk
- 0.7
- Synthetic Accessibility
- 0.72
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
8H-Bond Acceptor
2H-Bond Donor
2Negative Ionizable
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.73 | — | boltzgen |
| BG_SM_DENOVO… | 1.52 | — | boltzgen |
| BG_SM_DENOVO… | 1.13 | — | boltzgen |
| BG_SM_DENOVO… | 1.09 | — | boltzgen |
| BG_SM_DENOVO… | 1.03 | — | boltzgen |
Related Articles
GenX (HFPO-DA) Binder Design with AffiniBind
A ligand-conditioned binder campaign against GenX (HFPO-DA) generated 170 candidates, with a top docking score of -7.84 kcal/mol and a target QED of 0.806.
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A ligand-conditioned binder design campaign targeting GenX (HFPO-DA) produced 120 candidates across two generation tools, with docking scores reaching -7.43 kcal/mol and a target QED of 0.806.
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