Computationally docked structures of congeneric ligands similar to BDBM11442. This Compound is an exact match to PDB HET ID CT7 in crystal structure 1Y8Y, and this crystal structure was used to guide the docking calculations.
Protein 1Y8Y
Reference CT7, BDBM11442
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 1Y8Y-results_11428.mol2 4.719359
BDBM11430 1Y8Y-results_11430.mol2 9.90627
BDBM11431 1Y8Y-results_11431.mol2 9.60738
BDBM11432 1Y8Y-results_11432.mol2 8.647710
BDBM11433 1Y8Y-results_11433.mol2 4.474561
BDBM11436 1Y8Y-results_11436.mol2 4.27782100
BDBM11438 1Y8Y-results_11438.mol2 3.97071200
BDBM11440 1Y8Y-results_11440.mol2 9.990211
BDBM11441 1Y8Y-results_11441.mol2 9.261916
BDBM11442 1Y8Y-results_11442.mol2 7.60842000
BDBM11443 1Y8Y-results_11443.mol2 2.4586230
BDBM11451 1Y8Y-results_11451.mol2 8.0480400
BDBM11454 1Y8Y-results_11454.mol2 8.9079250
BDBM11455 1Y8Y-results_11455.mol2 8.9931260
BDBM24632 1Y8Y-results_24632.mol2 6.43981500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT7 from the 1Y8Y 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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