ACHE · 4EY7

E20, the molecule crystallised in this pocket, turning inside the published docking box. Centre -14.108, -43.833, 27.67, size 23.3 x 22 x 22 A.

OPEN·1.00 USDC·escrow H4XWwKa3…6aG5vQAZ

The pocket

Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil. ACHE carries an Open Targets association of 0.642 with Alzheimer disease, 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 4EY7 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 entry4EY7, X-ray at 2.35 A

UniProtP22303

Pocket ligandE20, 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE

Box centre-14.108, -43.833, 27.67

Box size23.3 x 22 x 22 A

Receptor sha2560f597ed9201ab7fae3fcb7c0007f406b53abd462e24e61a5dd74e365f5169e06

Target hash815a7578224edbf38f1c109d872aa02b632a88a951140abbb27f5e2967387b8b

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-12.497 (-12.497, -12.497, -12.497, -12.497, -12.497)

Margin0.5

To beat-12.997

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

FilterE20

Molecular weight379.5 (max 500)

logP4.36 (max 5)

H-bond donors0 (max 5)

H-bond acceptors4 (max 10)

Rotatable bonds6 (max 8)

TPSA38.8 (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 ACHE-4EY7 "COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4"

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/.