Computationally docked structures of congeneric ligands similar to BDBM50264942. This Compound is an exact match to PDB HET ID K51 in crystal structure 2PMN, and this crystal structure was used to guide the docking calculations.
Protein 2PMN
Reference K51, BDBM50264942
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50264906 2PMN-results_50264906.mol2 7.5928580;579
BDBM50264942 2PMN-results_50264942.mol2 8.5161280
BDBM50264943 2PMN-results_50264943.mol2 9.0583770;769
BDBM50264944 2PMN-results_50264944.mol2 8.97717400;7396
BDBM50264945 2PMN-results_50264945.mol2 8.120925000;25003
BDBM50264946 2PMN-results_50264946.mol2 8.041234000;33963
BDBM50264947 2PMN-results_50264947.mol2 8.0910104000;103992
BDBM50264982 2PMN-results_50264982.mol2 9.5420111000;110917
BDBM50265025 2PMN-results_50265025.mol2 7.6330440
BDBM50265026 2PMN-results_50265026.mol2 8.04851000
BDBM50265027 2PMN-results_50265027.mol2 7.28441000
BDBM50265060 2PMN-results_50265060.mol2 7.8540820
BDBM50265063 2PMN-results_50265063.mol2 7.8810220
BDBM50265064 2PMN-results_50265064.mol2 7.2323340
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K51 from the 2PMN 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.
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