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 4.88213;10;10000
BDBM14061 1N7I-results_14061.mol2 6.402510;280;4400
BDBM50028901 1N7I-results_50028901.mol2 6.16482000
BDBM50028905 1N7I-results_50028905.mol2 6.295350000
BDBM50028906 1N7I-results_50028906.mol2 1.053710000
BDBM50028908 1N7I-results_50028908.mol2 1.2273100
BDBM50028910 1N7I-results_50028910.mol2 1.36751000
BDBM50028911 1N7I-results_50028911.mol2 3.56692000
BDBM50028912 1N7I-results_50028912.mol2 3.39097000
BDBM50028913 1N7I-results_50028913.mol2 6.65425000
BDBM50028914 1N7I-results_50028914.mol2 0.67712000
BDBM50029099 1N7I-results_50029099.mol2 3.2314300
BDBM50029101 1N7I-results_50029101.mol2 0.9303200
BDBM50029108 1N7I-results_50029108.mol2 2.586020100
*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.
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