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 4.683342;50;56;96;15;34;18;27;55
BDBM11331 3AYK-results_11331.mol2 5.568160
BDBM11349 3AYK-results_11349.mol2 5.771744
BDBM11355 3AYK-results_11355.mol2 5.486228
BDBM11358 3AYK-results_11358.mol2 4.706739
BDBM11361 3AYK-results_11361.mol2 5.523825
BDBM11364 3AYK-results_11364.mol2 5.677252
BDBM50066658 3AYK-results_50066658.mol2 5.295656
BDBM50088095 3AYK-results_50088095.mol2 5.338828
BDBM50131530 3AYK-results_50131530.mol2 6.58821156;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.
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