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Computationally docked structures of congeneric ligands similar to BDBM25414. This Compound is an exact match to PDB HET ID JPA in crystal structure 2FOI, and this crystal structure was used to guide the docking calculations.
Protein 2FOI
Reference JPA, BDBM25414
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25401 2FOI-results_25401.mol2 2.4805 200
BDBM25402 2FOI-results_25402.mol2 4.4491 140
BDBM25403 2FOI-results_25403.mol2 2.3483 49
BDBM25407 2FOI-results_25407.mol2 3.2716 110
BDBM25408 2FOI-results_25408.mol2 4.0654 210
BDBM25409 2FOI-results_25409.mol2 4.9208 480
BDBM25410 2FOI-results_25410.mol2 4.4075 180
BDBM25414 2FOI-results_25414.mol2 5.3176 440
BDBM25417 2FOI-results_25417.mol2 4.3843 190
BDBM25419 2FOI-results_25419.mol2 4.7559 71
BDBM25423 2FOI-results_25423.mol2 3.9952 33000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JPA from the 2FOI is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.