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Computationally docked structures of congeneric ligands similar to BDBM8465. This Compound is an exact match to PDB HET ID CGS in crystal structure 3AYK, and this crystal structure was used to guide the docking calculations.
Protein 3AYK
Reference CGS, BDBM8465
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8465 3AYK-results_8465.mol2 4.6833 3342;50;56;96;15;34;18;27;55
BDBM11331 3AYK-results_11331.mol2 5.5681 60
BDBM11349 3AYK-results_11349.mol2 5.7717 44
BDBM11355 3AYK-results_11355.mol2 5.4862 28
BDBM11358 3AYK-results_11358.mol2 4.7067 39
BDBM11361 3AYK-results_11361.mol2 5.5238 25
BDBM11364 3AYK-results_11364.mol2 5.6772 52
BDBM50066658 3AYK-results_50066658.mol2 5.2956 56
BDBM50088095 3AYK-results_50088095.mol2 5.3388 28
BDBM50131530 3AYK-results_50131530.mol2 6.5882 1156;1148
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CGS from the 3AYK 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.