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Computationally docked structures of congeneric ligands similar to BDBM50146631. This Compound is an exact match to PDB HET ID RO4 in crystal structure 2TCL, and this crystal structure was used to guide the docking calculations.
Protein 2TCL
Reference RO4, BDBM50146631
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50071243 2TCL-results_50071243.mol2 6.8759 1890
BDBM50071244 2TCL-results_50071244.mol2 11.6808 51
BDBM50071245 2TCL-results_50071245.mol2 9.8528 225
BDBM50071246 2TCL-results_50071246.mol2 9.8639 112
BDBM50071248 2TCL-results_50071248.mol2 10.5292 57
BDBM50071250 2TCL-results_50071250.mol2 10.2516 11
BDBM50071251 2TCL-results_50071251.mol2 12.6623 96
BDBM50071253 2TCL-results_50071253.mol2 6.1133 4360
BDBM50071255 2TCL-results_50071255.mol2 10.0352 129
BDBM50071256 2TCL-results_50071256.mol2 12.4286 49
BDBM50089194 2TCL-results_50089194.mol2 9.1083 3001100
BDBM50109170 2TCL-results_50109170.mol2 13.5628 47
BDBM50146631 2TCL-results_50146631.mol2 14.4033 40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RO4 from the 2TCL 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.