CDK5R1 · 7VDP

65L, the molecule crystallised in this pocket, turning inside the published docking box. Centre 55.647, -36.693, 52.879, size 24.2 x 22 x 22 A.

NOT FUNDED·0.50 USDC

The pocket

The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1. CDK5R1 carries an Open Targets association of 0.615 with Alzheimer disease, and its small-molecule tractability reads druggable family, high-quality ligand, med-quality pocket, structure with ligand. The receptor here is chain A of 7VDP 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 entry7VDP, X-ray at 2.09 A

UniProtQ15078

Pocket ligand65L, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol

Box centre55.647, -36.693, 52.879

Box size24.2 x 22 x 22 A

Receptor sha2563c9cead435c1eba30b157d930eb0fa738310b198ffba71499b5ada86369a8766

Target hash032918f5a12006343d0851930150ec719ee282dd1038efd8aed01d34fbaf556c

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-10.795 (-10.795, -10.795, -10.795, -10.795, -10.795)

Margin0.5

To beat-11.295

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

Filter65L

Molecular weight434.5 (max 500)

logP3.32 (max 5)

H-bond donors3 (max 5)

H-bond acceptors7 (max 10)

Rotatable bonds6 (max 8)

TPSA97.1 (max 140)

Heavy atoms32 (max 35)

Rings5 (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 CDK5R1-7VDP "c1cc(c(cc1n2ccc(n2)CO)F)Nc3cc4c(ccc(n4)OC5CCNCC5)cn3"

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/.