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Computationally docked structures of congeneric ligands similar to BDBM14250. This Compound is an exact match to PDB HET ID 694 in crystal structure 2H4G, and this crystal structure was used to guide the docking calculations.
Protein 2H4G
Reference 694, BDBM14250
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14245 2H4G-results_14245.mol2 7.9497 3200;1300
BDBM14248 2H4G-results_14248.mol2 7.8619 3300
BDBM14250 2H4G-results_14250.mol2 8.8559 300
BDBM14251 2H4G-results_14251.mol2 8.3196 3000
BDBM14252 2H4G-results_14252.mol2 7.7691 1000
BDBM14254 2H4G-results_14254.mol2 9.3473 1600
BDBM14255 2H4G-results_14255.mol2 8.9689 9000;1000
BDBM14256 2H4G-results_14256.mol2 9.0741 500
BDBM14261 2H4G-results_14261.mol2 9.4524 740
BDBM14264 2H4G-results_14264.mol2 9.1274 1000
BDBM14265 2H4G-results_14265.mol2 9.2828 360
BDBM14266 2H4G-results_14266.mol2 10.1808 250
BDBM50219582 2H4G-results_50219582.mol2 9.8063 680
BDBM50219603 2H4G-results_50219603.mol2 8.6961 1700
BDBM50219604 2H4G-results_50219604.mol2 8.4359 4000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 694 from the 2H4G 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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