OPENED 2026-10-11
TYPE 2 DIABETES MELLITUS
OPEN TARGETS 0.641
1.9 A X-RAY
CHAIN A
[R]Re-run this record
[C]Copy the SMILES

DPP4 · 4PNZ

2VH, the molecule crystallised in this pocket, turning inside the published docking box. Centre 41.001, 50.693, 36.306, size 25.8 x 22 x 22 A.
NOT FUNDED·0.25 USDC

The pocket

Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102). DPP4 carries an Open Targets association of 0.641 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 4PNZ 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 entry4PNZ, X-ray at 1.9 A
UniProtP27487
Pocket ligand2VH, (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
Box centre41.001, 50.693, 36.306
Box size25.8 x 22 x 22 A
Receptor sha256ce8c94380a7ee4badfc97f19c3d859c047ab363921936c865eec9026a9692adf
Target hash923b0fbdf31164d7e607e5b895d97b72b95aedafc22f584e61b1628cda0ae992

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-8.594 (-8.594, -8.594, -8.594, -8.594, -8.594)
Margin0.5
To beat-9.094

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

Filter2VH
Molecular weight416.4 (max 500)
logP1.28 (max 5)
H-bond donors1 (max 5)
H-bond acceptors6 (max 10)
Rotatable bonds3 (max 8)
TPSA90.5 (max 140)
Heavy atoms28 (max 35)
Rings4 (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 DPP4-4PNZ "CS(=O)(=O)n1cc2c(n1)CN(C2)[C@@H]3C[C@@H]([C@H](OC3)c4cc(c(cc4F)F)F)N"

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/.