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Computationally docked structures of congeneric ligands similar to BDBM13990. This Compound is an exact match to PDB HET ID 234 in crystal structure 1Q1M, and this crystal structure was used to guide the docking calculations.
Protein 1Q1M
Reference 234, BDBM13990
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13990 1Q1M-results_13990.mol2 13.4574 6900;6310110000;6900
BDBM13991 1Q1M-results_13991.mol2 11.0824 216000
BDBM13992 1Q1M-results_13992.mol2 11.9146 122000
BDBM13993 1Q1M-results_13993.mol2 13.3468 60300;50119
BDBM13994 1Q1M-results_13994.mol2 11.5726 23000;25119
BDBM13995 1Q1M-results_13995.mol2 12.5706 11500;12589
BDBM13997 1Q1M-results_13997.mol2 11.1027 920
BDBM50133280 1Q1M-results_50133280.mol2 12.9891 5700;6310
BDBM50133281 1Q1M-results_50133281.mol2 6.0663 800000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 234 from the 1Q1M 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.