Computationally docked structures of congeneric ligands similar to BDBM6619. This Compound is an exact match to PDB HET ID 1PU in crystal structure 1GIH, and this crystal structure was used to guide the docking calculations.
Protein 1GIH
Reference 1PU, BDBM6619
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM6619 1GIH-results_6619.mol2 4.755278
BDBM6620 1GIH-results_6620.mol2 5.005414000
BDBM6621 1GIH-results_6621.mol2 6.533912000
BDBM6622 1GIH-results_6622.mol2 5.800217000
BDBM6623 1GIH-results_6623.mol2 4.80289800
BDBM6624 1GIH-results_6624.mol2 5.57109700
BDBM6625 1GIH-results_6625.mol2 5.501620000
BDBM6628 1GIH-results_6628.mol2 6.90627500
BDBM6629 1GIH-results_6629.mol2 7.038712000
BDBM6630 1GIH-results_6630.mol2 5.648425000
BDBM6631 1GIH-results_6631.mol2 5.548425000
BDBM6632 1GIH-results_6632.mol2 5.6778180
BDBM6633 1GIH-results_6633.mol2 5.5183440
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1PU from the 1GIH 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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