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Computationally docked structures of congeneric ligands similar to BDBM20608. This Compound is an exact match to PDB HET ID OHT in crystal structure 1S9Q, and this crystal structure was used to guide the docking calculations.
Protein 1S9Q
Reference OHT, BDBM20608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM20608 1S9Q-results_20608.mol2 12.3386 10;1350
BDBM22423 1S9Q-results_22423.mol2 11.5064 13
BDBM22424 1S9Q-results_22424.mol2 10.3994 130
BDBM22425 1S9Q-results_22425.mol2 12.3302 1300
BDBM22426 1S9Q-results_22426.mol2 10.3857 200
BDBM22427 1S9Q-results_22427.mol2 12.1704 5
BDBM22428 1S9Q-results_22428.mol2 12.1210 160
BDBM22429 1S9Q-results_22429.mol2 9.3163 1000
BDBM22434 1S9Q-results_22434.mol2 12.6488 250
BDBM22435 1S9Q-results_22435.mol2 11.6722 79;110;77
BDBM22436 1S9Q-results_22436.mol2 9.5064 790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OHT from the 1S9Q 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.