PPARG · 9F7W

2OH, the molecule crystallised in this pocket, turning inside the published docking box. Centre 47.141, 7.193, 1.512, size 22 x 22 x 22 A.

NOT FUNDED·0.25 USDC

The pocket

Human PPARgamma ligand binding domain in complex with co-activator 1alpha peptide and bisphenol A (BPA). PPARG carries an Open Targets association of 0.861 with type 2 diabetes mellitus, and its small-molecule tractability reads approved drug, druggable family, high-quality ligand, high-quality pocket, structure with ligand. The receptor here is chain A of 9F7W with waters and heteroatoms stripped and hydrogens added at pH 7.4; its sha256 is pinned in every record so a changed file would change every hash downstream.

FieldValue

PDB entry9F7W, X-ray at 1.25 A

UniProtP37231

Pocket ligand2OH, 4,4'-PROPANE-2,2-DIYLDIPHENOL

Box centre47.141, 7.193, 1.512

Box size22 x 22 x 22 A

Receptor sha256afbe21bab36508b2e643ffb1ad392b428cc7351243bc87258f3d2b8f80d9e56c

Target hash4d467ac0fd9cf488d9c16e702d1ce1f72351c8a6a0c93732d1b00f8dda1fa74d

The reference and the number to beat

The crystallised drug is re-docked by us, five times at seed 42, and the five runs have to return the same number. That number is the reference score. A submission wins when it is at or below the reference minus 0.5 kcal/mol, published per target, so a difference inside the method's own noise never pays.

Scorekcal/mol

Reference-7.800 (-7.8, -7.8, -7.8, -7.8, -7.8)

Margin0.5

To beat-8.300

The reference ligand passes the same filters a submission has to pass, which is the precondition for using it as the number to beat.

Filter2OH

Molecular weight228.3 (max 500)

logP3.42 (max 5)

H-bond donors2 (max 5)

H-bond acceptors2 (max 10)

Rotatable bonds2 (max 8)

TPSA40.5 (max 140)

Heavy atoms17 (max 35)

Rings2 (max 5)

PAINSno match

SMILES

Submissions

0 commits are on chain for this pocket. The order is the chain's: a commit is placed by its slot, then by its index inside that slot, and a later commit waits while an earlier one is still inside its window of 1500 slots. Submit a molecule from your wallet or run it through the SDK.

SUBMISSIONS, LIVE FROM THE RECORDS

No submission yet. A commit appears here the moment it lands, and its status follows the records.

Re-run it yourself

Fetch the pinned verifier from this site and run the same molecule against the same file. The score comes back identical, because the seed, the exhaustiveness, the CPU count, the box and the receptor hash are all fixed and published. The target files are fetched from here on first use.

curl -sO https://medfrontier.xyz/verifier/medfrontier-verifier.tar.gz && tar xzf medfrontier-verifier.tar.gz
uv venv verifier/.venv --python 3.12 && uv pip install --python verifier/.venv/bin/python -r verifier/requirements.txt
verifier/.venv/bin/python verifier/verify.py re-run PPARG-9F7W "CC(C)(c1ccc(cc1)O)c2ccc(cc2)O"

The verifier prints the filter table, the score and the result hash as JSON. With --expect it compares the hash with the one in the settlement record and exits non-zero if they differ. The five files are also served one by one under /verifier/.