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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 4.7552 78
BDBM6620 1GIH-results_6620.mol2 5.0054 14000
BDBM6621 1GIH-results_6621.mol2 6.5339 12000
BDBM6622 1GIH-results_6622.mol2 5.8002 17000
BDBM6623 1GIH-results_6623.mol2 4.8028 9800
BDBM6624 1GIH-results_6624.mol2 5.5710 9700
BDBM6625 1GIH-results_6625.mol2 5.5016 20000
BDBM6628 1GIH-results_6628.mol2 6.9062 7500
BDBM6629 1GIH-results_6629.mol2 7.0387 12000
BDBM6630 1GIH-results_6630.mol2 5.6484 25000
BDBM6631 1GIH-results_6631.mol2 5.5484 25000
BDBM6632 1GIH-results_6632.mol2 5.6778 180
BDBM6633 1GIH-results_6633.mol2 5.5183 440
*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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