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Computationally docked structures of congeneric ligands similar to BDBM50306557. This Compound is an exact match to PDB HET ID 9GP in crystal structure 3G2J, and this crystal structure was used to guide the docking calculations.
Protein 3G2J
Reference 9GP, BDBM50306557
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50240801 3G2J-results_50240801.mol2 10.0509 81000;144000
BDBM50240802 3G2J-results_50240802.mol2 9.2900 32000
BDBM50263722 3G2J-results_50263722.mol2 11.4421 10000;444000
BDBM50263723 3G2J-results_50263723.mol2 11.0479 10000;4000;13000
BDBM50263770 3G2J-results_50263770.mol2 8.6788 305000;370000
BDBM50295842 3G2J-results_50295842.mol2 10.5592 4500000
BDBM50306556 3G2J-results_50306556.mol2 9.0151 210000
BDBM50306557 3G2J-results_50306557.mol2 9.7488 18000;20000
BDBM50306561 3G2J-results_50306561.mol2 9.7970 1100000
BDBM50306563 3G2J-results_50306563.mol2 9.7389 310000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 9GP from the 3G2J 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.