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 8.6780970
BDBM5533 1H1R-results_5533.mol2 9.08906800
BDBM5534 1H1R-results_5534.mol2 8.514712000
BDBM5536 1H1R-results_5536.mol2 10.0647400
BDBM5537 1H1R-results_5537.mol2 9.35661800
BDBM5538 1H1R-results_5538.mol2 8.96801700
BDBM5541 1H1R-results_5541.mol2 8.498569
BDBM5542 1H1R-results_5542.mol2 9.2072650
BDBM5558 1H1R-results_5558.mol2 9.5253300
*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.
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