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Computationally docked structures of congeneric ligands similar to BDBM50390404. This Compound is an exact match to PDB HET ID 0LB in crystal structure 4DMX, and this crystal structure was used to guide the docking calculations.
Protein 4DMX
Reference 0LB, BDBM50390404
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19638 4DMX-results_19638.mol2 3.7997 >30000
BDBM19639 4DMX-results_19639.mol2 3.5195 >100000
BDBM19640 4DMX-results_19640.mol2 5.2056 >100000
BDBM19641 4DMX-results_19641.mol2 5.3707 >100000
BDBM19642 4DMX-results_19642.mol2 5.1000 >100000
BDBM19643 4DMX-results_19643.mol2 3.9453 24290
BDBM19644 4DMX-results_19644.mol2 5.8474 907
BDBM19646 4DMX-results_19646.mol2 4.9356 995
BDBM19651 4DMX-results_19651.mol2 4.8193 3706
BDBM19654 4DMX-results_19654.mol2 4.9810 3706
BDBM19655 4DMX-results_19655.mol2 8.3036 >26400
BDBM19658 4DMX-results_19658.mol2 3.4744 >100000
BDBM19855 4DMX-results_19855.mol2 1.6572 1;5;0.60
BDBM50390404 4DMX-results_50390404.mol2 7.2944 15;16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0LB from the 4DMX 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.