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Computationally docked structures of congeneric ligands similar to BDBM50117919. This Compound is an exact match to PDB HET ID VIA in crystal structure 1UDT, and this crystal structure was used to guide the docking calculations.
Protein 1UDT
Reference VIA, BDBM50117919
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14390 1UDT-results_14390.mol2 9.9204 4;562341325190;7;2;6;3;9
BDBM50261154 1UDT-results_50261154.mol2 9.8622 200
BDBM50261156 1UDT-results_50261156.mol2 9.6277 500
BDBM50261158 1UDT-results_50261158.mol2 8.4086 310
BDBM50261574 1UDT-results_50261574.mol2 10.4765 150
BDBM50261602 1UDT-results_50261602.mol2 10.5450 60
BDBM50261603 1UDT-results_50261603.mol2 10.8543 70
BDBM50261647 1UDT-results_50261647.mol2 10.0949 100
BDBM50261648 1UDT-results_50261648.mol2 10.5357 140
BDBM50261650 1UDT-results_50261650.mol2 9.7438 370
BDBM50261652 1UDT-results_50261652.mol2 11.1156 70
BDBM50287543 1UDT-results_50287543.mol2 9.2903 6
BDBM50287550 1UDT-results_50287550.mol2 9.5182 19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VIA from the 1UDT 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.