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Computationally docked structures of congeneric ligands similar to BDBM16429. This Compound is an exact match to PDB HET ID 2CL in crystal structure 2IPW, and this crystal structure was used to guide the docking calculations.
Protein 2IPW
Reference 2CL, BDBM16429
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16419 2IPW-results_16419.mol2 4.2594 360000
BDBM16422 2IPW-results_16422.mol2 4.3547 100000
BDBM16423 2IPW-results_16423.mol2 5.5455 62000
BDBM16424 2IPW-results_16424.mol2 4.5686 42000
BDBM16425 2IPW-results_16425.mol2 4.3302 11000
BDBM16426 2IPW-results_16426.mol2 4.6585 32000
BDBM16427 2IPW-results_16427.mol2 4.1570 170000
BDBM16428 2IPW-results_16428.mol2 4.4770 12000
BDBM16429 2IPW-results_16429.mol2 4.7540 1000
BDBM16431 2IPW-results_16431.mol2 4.6730 94000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2CL from the 2IPW 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.