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Computationally docked structures of congeneric ligands similar to BDBM14983. This Compound is an exact match to PDB HET ID MR9 in crystal structure 2P4I, and this crystal structure was used to guide the docking calculations.
Protein 2P4I
Reference MR9, BDBM14983
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14948 2P4I-results_14948.mol2 9.7239 <1;1
BDBM14977 2P4I-results_14977.mol2 9.1258 153
BDBM14978 2P4I-results_14978.mol2 8.0929 2700
BDBM14980 2P4I-results_14980.mol2 12.3290 366
BDBM14982 2P4I-results_14982.mol2 11.9520 399
BDBM14983 2P4I-results_14983.mol2 12.5646 10
BDBM14989 2P4I-results_14989.mol2 12.7185 99
BDBM14990 2P4I-results_14990.mol2 12.8034 62
BDBM14991 2P4I-results_14991.mol2 13.0830 30
BDBM14992 2P4I-results_14992.mol2 13.3600 39
BDBM14993 2P4I-results_14993.mol2 13.0398 388
BDBM14994 2P4I-results_14994.mol2 12.7307 40
BDBM14995 2P4I-results_14995.mol2 12.1757 4
BDBM14998 2P4I-results_14998.mol2 15.0752 59
BDBM50207847 2P4I-results_50207847.mol2 1.6108 13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MR9 from the 2P4I 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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