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Computationally docked structures of congeneric ligands similar to BDBM50379641. This Compound is an exact match to PDB HET ID S25 in crystal structure 3TKI, and this crystal structure was used to guide the docking calculations.
Protein 3TKI
Reference S25, BDBM50379641
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50379624 3TKI-results_50379624.mol2 9.2328 2
BDBM50379638 3TKI-results_50379638.mol2 8.5338 10
BDBM50379639 3TKI-results_50379639.mol2 9.3883 12
BDBM50379640 3TKI-results_50379640.mol2 9.3136 7
BDBM50379641 3TKI-results_50379641.mol2 11.3537 0.05
BDBM50379642 3TKI-results_50379642.mol2 10.9167 0.03
BDBM50379643 3TKI-results_50379643.mol2 11.9903 0.03
BDBM50379649 3TKI-results_50379649.mol2 10.2624 15
BDBM50379651 3TKI-results_50379651.mol2 10.0773 0.07
BDBM50379763 3TKI-results_50379763.mol2 11.4260 0.05
BDBM50379764 3TKI-results_50379764.mol2 11.7680 1
BDBM50379765 3TKI-results_50379765.mol2 11.1794 0.05
BDBM50379766 3TKI-results_50379766.mol2 10.5957 1
BDBM50379767 3TKI-results_50379767.mol2 11.2326 0.40
BDBM50379770 3TKI-results_50379770.mol2 11.3753 0.27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S25 from the 3TKI 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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