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Computationally docked structures of congeneric ligands similar to BDBM50306550. This Compound is an exact match to PDB HET ID SKY in crystal structure 3G2K, and this crystal structure was used to guide the docking calculations.
Protein 3G2K
Reference SKY, BDBM50306550
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50306548 3G2K-results_50306548.mol2 11.2347 26000;14000
BDBM50306549 3G2K-results_50306549.mol2 12.3377 151000;162000
BDBM50306550 3G2K-results_50306550.mol2 12.9996 16000;36000
BDBM50306551 3G2K-results_50306551.mol2 12.1239 625000
BDBM50306552 3G2K-results_50306552.mol2 11.2241 500000
BDBM50306553 3G2K-results_50306553.mol2 10.9987 350000
BDBM50306554 3G2K-results_50306554.mol2 11.8429 600000
BDBM50306555 3G2K-results_50306555.mol2 6.8030 670000
BDBM50306559 3G2K-results_50306559.mol2 11.8600 780000
BDBM50306560 3G2K-results_50306560.mol2 5.9374 400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKY from the 3G2K 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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