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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 2GPV, and this crystal structure was used to guide the docking calculations.
Protein 2GPV
Reference OHT, BDBM20608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM20608 2GPV-results_20608.mol2 14.3559 10;1350
BDBM22423 2GPV-results_22423.mol2 14.6260 13
BDBM22424 2GPV-results_22424.mol2 13.8288 130
BDBM22425 2GPV-results_22425.mol2 14.2021 1300
BDBM22426 2GPV-results_22426.mol2 14.4994 200
BDBM22427 2GPV-results_22427.mol2 14.7382 5
BDBM22428 2GPV-results_22428.mol2 14.3365 160
BDBM22429 2GPV-results_22429.mol2 11.5662 1000
BDBM22434 2GPV-results_22434.mol2 14.9599 250
BDBM22435 2GPV-results_22435.mol2 14.6059 79;110;77
BDBM22436 2GPV-results_22436.mol2 13.2002 790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OHT from the 2GPV 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.