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 14.355910;1350;600
BDBM22423 2GPV-results_22423.mol2 14.626013
BDBM22424 2GPV-results_22424.mol2 13.8288130
BDBM22425 2GPV-results_22425.mol2 14.20211300
BDBM22426 2GPV-results_22426.mol2 14.4994200
BDBM22427 2GPV-results_22427.mol2 14.73825
BDBM22428 2GPV-results_22428.mol2 14.3365160
BDBM22429 2GPV-results_22429.mol2 11.56621000
BDBM22434 2GPV-results_22434.mol2 14.9599250
BDBM22435 2GPV-results_22435.mol2 14.605979;110;77;2700;107
BDBM22436 2GPV-results_22436.mol2 13.2002790
*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.
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