OPENED 2026-10-20
ALZHEIMER DISEASE
OPEN TARGETS 0.535
1.9 A X-RAY
CHAIN A
[R]Re-run this record
[C]Copy the SMILES

CTSB · 1GMY

DFA, the molecule crystallised in this pocket, turning inside the published docking box. Centre 34.699, 32.392, 32.982, size 22 x 22 x 22 A.
NOT FUNDED·0.50 USDC

The pocket

Cathepsin B complexed with dipeptidyl nitrile inhibitor. CTSB carries an Open Targets association of 0.535 with Alzheimer disease, and its small-molecule tractability reads druggable family, high-quality ligand, high-quality pocket, structure with ligand. The receptor here is chain A of 1GMY 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 entry1GMY, X-ray at 1.9 A
UniProtP07858
Pocket ligandDFA, DIPHENYLACETIC ACID
Box centre34.699, 32.392, 32.982
Box size22 x 22 x 22 A
Receptor sha25625a66db6a8a9ee466ea55b207cd291dc3192991b21958124f65321841f98bd74
Target hash21c837389fc6b4086619af061baa3600129252948914ec6e48124e4eadad1dcd

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-6.322 (-6.322, -6.322, -6.322, -6.322, -6.322)
Margin0.5
To beat-6.822

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

FilterDFA
Molecular weight212.2 (max 500)
logP2.9 (max 5)
H-bond donors1 (max 5)
H-bond acceptors1 (max 10)
Rotatable bonds3 (max 8)
TPSA37.3 (max 140)
Heavy atoms16 (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 CTSB-1GMY "c1ccc(cc1)C(c2ccccc2)C(=O)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/.