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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 7.5928 580
BDBM50264942 2PMN-results_50264942.mol2 8.5161 280
BDBM50264943 2PMN-results_50264943.mol2 9.0583 770
BDBM50264944 2PMN-results_50264944.mol2 8.9771 7400
BDBM50264945 2PMN-results_50264945.mol2 8.1209 25000
BDBM50264946 2PMN-results_50264946.mol2 8.0412 34000
BDBM50264947 2PMN-results_50264947.mol2 8.0910 104000
BDBM50264982 2PMN-results_50264982.mol2 9.5420 111000
BDBM50265025 2PMN-results_50265025.mol2 7.6330 440
BDBM50265026 2PMN-results_50265026.mol2 8.0485 1000
BDBM50265027 2PMN-results_50265027.mol2 7.2844 1000
BDBM50265060 2PMN-results_50265060.mol2 7.8540 820
BDBM50265063 2PMN-results_50265063.mol2 7.8810 220
BDBM50265064 2PMN-results_50265064.mol2 7.2323 340
*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.