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Computationally docked structures of congeneric ligands similar to BDBM12017. This Compound is an exact match to PDB HET ID INW in crystal structure 1I9M, and this crystal structure was used to guide the docking calculations.
Protein 1I9M
Reference INW, BDBM12017
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9M-results_12013.mol2 5.5200 6
BDBM12014 1I9M-results_12014.mol2 5.5227 2
BDBM12015 1I9M-results_12015.mol2 5.0780 3
BDBM12016 1I9M-results_12016.mol2 5.2171 2
BDBM12017 1I9M-results_12017.mol2 5.3841 3
BDBM12018 1I9M-results_12018.mol2 5.5647 2
BDBM12019 1I9M-results_12019.mol2 5.2943 4
BDBM12020 1I9M-results_12020.mol2 5.5831 4
BDBM12021 1I9M-results_12021.mol2 5.2253 4
BDBM12022 1I9M-results_12022.mol2 4.9694 4
BDBM12023 1I9M-results_12023.mol2 5.1723 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INW from the 1I9M 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.