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Computationally docked structures of congeneric ligands similar to BDBM50259376. This Compound is an exact match to PDB HET ID 793 in crystal structure 3FPM, and this crystal structure was used to guide the docking calculations.
Protein 3FPM
Reference 793, BDBM50259376
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50259376 3FPM-results_50259376.mol2 6.7491 8900
BDBM50259377 3FPM-results_50259377.mol2 6.9108 >100000
BDBM50259378 3FPM-results_50259378.mol2 5.7416 88000
BDBM50259379 3FPM-results_50259379.mol2 6.4212 2300
BDBM50259479 3FPM-results_50259479.mol2 6.9909 9300
BDBM50259480 3FPM-results_50259480.mol2 6.5572 33000
BDBM50259481 3FPM-results_50259481.mol2 7.1053 49000
BDBM50259482 3FPM-results_50259482.mol2 7.0377 14000
BDBM50259483 3FPM-results_50259483.mol2 6.8124 380
BDBM50259530 3FPM-results_50259530.mol2 6.8922 8200
BDBM50259531 3FPM-results_50259531.mol2 6.1513 5000
BDBM50259564 3FPM-results_50259564.mol2 6.9298 5300
BDBM50259565 3FPM-results_50259565.mol2 6.7690 >100000
BDBM50259566 3FPM-results_50259566.mol2 6.3868 >100000
BDBM50259599 3FPM-results_50259599.mol2 6.1089 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 793 from the 3FPM 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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