GSK3B · 7SXJ

6VL, the molecule crystallised in this pocket, turning inside the published docking box. Centre 12.926, -8.861, 33.309, size 22 x 22 x 22 A.

NOT FUNDED·0.50 USDC

The pocket

BIO-2895 (BRD0705) bound GSK3beta-axin complex. GSK3B carries an Open Targets association of 0.554 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 7SXJ 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 entry7SXJ, X-ray at 1.85 A

UniProtP49841

Pocket ligand6VL, (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

Box centre12.926, -8.861, 33.309

Box size22 x 22 x 22 A

Receptor sha25604a5e5a9060e3f8ddbdbbed9006d85b47e1ef1cce8230460b1369325a6234dcf

Target hash492c9993bb6a6e4952f506dc8380d0d659faded4adc747984b3cf074e4e3a972

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-7.942 (-7.942, -7.942, -7.942, -7.942, -7.942)

Margin0.5

To beat-8.442

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

Filter6VL

Molecular weight321.4 (max 500)

logP4.17 (max 5)

H-bond donors2 (max 5)

H-bond acceptors3 (max 10)

Rotatable bonds2 (max 8)

TPSA57.8 (max 140)

Heavy atoms24 (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 GSK3B-7SXJ "CC[C@@]1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4"

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/.