Computationally docked structures of congeneric ligands similar to BDBM20608. This Compound is an exact match to PDB HET ID OHT in crystal structure 1VJB, and this crystal structure was used to guide the docking calculations.
Protein 1VJB
Reference OHT, BDBM20608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM20608 1VJB-results_20608.mol2 10.670010;1350;600
BDBM22423 1VJB-results_22423.mol2 10.293813
BDBM22424 1VJB-results_22424.mol2 8.8733130
BDBM22425 1VJB-results_22425.mol2 11.21521300
BDBM22426 1VJB-results_22426.mol2 10.2515200
BDBM22427 1VJB-results_22427.mol2 10.72595
BDBM22428 1VJB-results_22428.mol2 8.9308160
BDBM22429 1VJB-results_22429.mol2 6.33631000
BDBM22434 1VJB-results_22434.mol2 11.2064250
BDBM22435 1VJB-results_22435.mol2 10.092079;110;77;2700;107
BDBM22436 1VJB-results_22436.mol2 8.4224790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OHT from the 1VJB 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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