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Computationally docked structures of congeneric ligands similar to BDBM5482. This Compound is an exact match to PDB HET ID MBP in crystal structure 1GZ8, and this crystal structure was used to guide the docking calculations.
Protein 1GZ8
Reference MBP, BDBM5482
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5461 1GZ8-results_5461.mol2 7.9055 67000
BDBM5462 1GZ8-results_5462.mol2 8.3268 48000
BDBM5463 1GZ8-results_5463.mol2 8.4534 49000
BDBM5464 1GZ8-results_5464.mol2 8.5988 >100000
BDBM5467 1GZ8-results_5467.mol2 7.9866 42000
BDBM5468 1GZ8-results_5468.mol2 8.1576 15000
BDBM5469 1GZ8-results_5469.mol2 9.1046 26000
BDBM5473 1GZ8-results_5473.mol2 8.4268 47000
BDBM5477 1GZ8-results_5477.mol2 8.0957 21000
BDBM5478 1GZ8-results_5478.mol2 8.6952 16000
BDBM5483 1GZ8-results_5483.mol2 8.3754 21000
BDBM5485 1GZ8-results_5485.mol2 8.5474 1200017000
BDBM5490 1GZ8-results_5490.mol2 8.8608 44000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MBP from the 1GZ8 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.