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 12.338610;1350;600
BDBM22423 1S9Q-results_22423.mol2 11.506413
BDBM22424 1S9Q-results_22424.mol2 10.3994130
BDBM22425 1S9Q-results_22425.mol2 12.33021300
BDBM22426 1S9Q-results_22426.mol2 10.3857200
BDBM22427 1S9Q-results_22427.mol2 12.17045
BDBM22428 1S9Q-results_22428.mol2 12.1210160
BDBM22429 1S9Q-results_22429.mol2 9.31631000
BDBM22434 1S9Q-results_22434.mol2 12.6488250
BDBM22435 1S9Q-results_22435.mol2 11.672279;110;77;2700;107
BDBM22436 1S9Q-results_22436.mol2 9.5064790
*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.
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