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Computationally docked structures of congeneric ligands similar to BDBM14061. This Compound is an exact match to PDB HET ID LY1 in crystal structure 1N7I, and this crystal structure was used to guide the docking calculations.
Protein 1N7I
Reference LY1, BDBM14061
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13014 1N7I-results_13014.mol2 4.8821 3;210;10000;3
BDBM14061 1N7I-results_14061.mol2 6.4025 10;280;4400
BDBM50028901 1N7I-results_50028901.mol2 6.1648 2000
BDBM50028905 1N7I-results_50028905.mol2 6.2953 50000
BDBM50028906 1N7I-results_50028906.mol2 1.0537 10000
BDBM50028908 1N7I-results_50028908.mol2 1.2273 100
BDBM50028910 1N7I-results_50028910.mol2 1.3675 1000
BDBM50028911 1N7I-results_50028911.mol2 3.5669 2000
BDBM50028912 1N7I-results_50028912.mol2 3.3909 7000
BDBM50028913 1N7I-results_50028913.mol2 6.6542 5000
BDBM50028914 1N7I-results_50028914.mol2 0.6771 2000
BDBM50029099 1N7I-results_50029099.mol2 3.2314 59300
BDBM50029101 1N7I-results_50029101.mol2 0.9303 200
BDBM50029108 1N7I-results_50029108.mol2 2.5860 20100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LY1 from the 1N7I 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.