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Computationally docked structures of congeneric ligands similar to BDBM16500. This Compound is an exact match to PDB HET ID 76V in crystal structure 2DCB, and this crystal structure was used to guide the docking calculations.
Protein 2DCB
Reference 76V, BDBM16500
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 2DCB-results_16497.mol2 4.9736 24000
BDBM16499 2DCB-results_16499.mol2 7.9478 23
BDBM16500 2DCB-results_16500.mol2 9.7089 24
BDBM16501 2DCB-results_16501.mol2 7.9582 410
BDBM16502 2DCB-results_16502.mol2 8.0785 29
BDBM16503 2DCB-results_16503.mol2 5.7777 68000
BDBM16504 2DCB-results_16504.mol2 7.3787 9100
BDBM16505 2DCB-results_16505.mol2 7.8554 46000
BDBM16506 2DCB-results_16506.mol2 3.8521 15300
BDBM16508 2DCB-results_16508.mol2 6.4851 120
BDBM16509 2DCB-results_16509.mol2 7.6900 38
BDBM16510 2DCB-results_16510.mol2 6.7761 40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 76V from the 2DCB 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.