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Computationally docked structures of congeneric ligands similar to BDBM5531. This Compound is an exact match to PDB HET ID 6CP in crystal structure 1H1R, and this crystal structure was used to guide the docking calculations.
Protein 1H1R
Reference 6CP, BDBM5531
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 1H1R-results_5530.mol2 8.6780 970
BDBM5533 1H1R-results_5533.mol2 9.0890 6800
BDBM5534 1H1R-results_5534.mol2 8.5147 12000
BDBM5536 1H1R-results_5536.mol2 10.0647 400
BDBM5537 1H1R-results_5537.mol2 9.3566 1800
BDBM5538 1H1R-results_5538.mol2 8.9680 1700
BDBM5541 1H1R-results_5541.mol2 8.4985 69
BDBM5542 1H1R-results_5542.mol2 9.2072 650
BDBM5558 1H1R-results_5558.mol2 9.5253 300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 6CP from the 1H1R 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.