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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 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 10.6700 10;1350
BDBM22423 1VJB-results_22423.mol2 10.2938 13
BDBM22424 1VJB-results_22424.mol2 8.8733 130
BDBM22425 1VJB-results_22425.mol2 11.2152 1300
BDBM22426 1VJB-results_22426.mol2 10.2515 200
BDBM22427 1VJB-results_22427.mol2 10.7259 5
BDBM22428 1VJB-results_22428.mol2 8.9308 160
BDBM22429 1VJB-results_22429.mol2 6.3363 1000
BDBM22434 1VJB-results_22434.mol2 11.2064 250
BDBM22435 1VJB-results_22435.mol2 10.0920 79;110;77
BDBM22436 1VJB-results_22436.mol2 8.4224 790
*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.