Computationally docked structures of congeneric ligands similar to BDBM35553. This Compound is an exact match to PDB HET ID VGI in crystal structure 3HVO, and this crystal structure was used to guide the docking calculations.
Protein 3HVO
Reference VGI, BDBM35553
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM35553 3HVO-results_35553.mol2 6.1447 180
BDBM35555 3HVO-results_35555.mol2 5.1395 >50000
BDBM35556 3HVO-results_35556.mol2 4.7798 >50000
BDBM35557 3HVO-results_35557.mol2 4.9378 300
BDBM35558 3HVO-results_35558.mol2 5.0311 185
BDBM35559 3HVO-results_35559.mol2 4.9779 1800
BDBM35560 3HVO-results_35560.mol2 6.3285 124
BDBM35561 3HVO-results_35561.mol2 5.6279 3500
BDBM35563 3HVO-results_35563.mol2 4.8250 200
BDBM35566 3HVO-results_35566.mol2 5.6362 90
BDBM35567 3HVO-results_35567.mol2 6.3011 120
BDBM35568 3HVO-results_35568.mol2 6.5492 400
BDBM35569 3HVO-results_35569.mol2 6.1043 120
BDBM35570 3HVO-results_35570.mol2 6.7343 43
BDBM35571 3HVO-results_35571.mol2 6.7707 110
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VGI from the 3HVO 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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