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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 2P7Z, and this crystal structure was used to guide the docking calculations.
Protein 2P7Z
Reference OHT, BDBM20608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM20608 2P7Z-results_20608.mol2 12.4769 10;1350
BDBM22423 2P7Z-results_22423.mol2 12.5427 13
BDBM22424 2P7Z-results_22424.mol2 12.2855 130
BDBM22425 2P7Z-results_22425.mol2 12.8436 1300
BDBM22426 2P7Z-results_22426.mol2 12.0148 200
BDBM22427 2P7Z-results_22427.mol2 12.7324 5
BDBM22428 2P7Z-results_22428.mol2 11.9388 160
BDBM22429 2P7Z-results_22429.mol2 10.4833 1000
BDBM22434 2P7Z-results_22434.mol2 13.1634 250
BDBM22435 2P7Z-results_22435.mol2 12.8703 79;110;77
BDBM22436 2P7Z-results_22436.mol2 12.1195 790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OHT from the 2P7Z 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.