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Computationally docked structures of congeneric ligands similar to BDBM29949. This Compound is an exact match to PDB HET ID 72X in crystal structure 3GW5, and this crystal structure was used to guide the docking calculations.
Protein 3GW5
Reference 72X, BDBM29949
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29940 3GW5-results_29940.mol2 14.1974 21;315
BDBM29949 3GW5-results_29949.mol2 14.6525 0.47;13;0.50
BDBM29954 3GW5-results_29954.mol2 14.8900 6
BDBM29955 3GW5-results_29955.mol2 14.5632 46
BDBM29957 3GW5-results_29957.mol2 14.8885 0.10;9;0.73
BDBM29959 3GW5-results_29959.mol2 14.9039 0.90
BDBM50305441 3GW5-results_50305441.mol2 14.5718 1;16
BDBM50305442 3GW5-results_50305442.mol2 14.0880 2;21
BDBM50305443 3GW5-results_50305443.mol2 14.3883 57
BDBM50305444 3GW5-results_50305444.mol2 14.4807 17;79
BDBM50305446 3GW5-results_50305446.mol2 15.3043 31;200
BDBM50305447 3GW5-results_50305447.mol2 12.9711 46;141
BDBM50305450 3GW5-results_50305450.mol2 12.3919 0.18;4
BDBM50382335 3GW5-results_50382335.mol2 13.7730 69;0.27;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 72X from the 3GW5 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.