Computationally docked structures of congeneric ligands similar to BDBM13017. This Compound is an exact match to PDB HET ID SKF in crystal structure 1HNN, and this crystal structure was used to guide the docking calculations.
Protein 1HNN
Reference SKF, BDBM13017
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13017 1HNN-results_13017.mol2 6.4762280;120;580;2840
BDBM13018 1HNN-results_13018.mol2 5.7084790
BDBM13023 1HNN-results_13023.mol2 8.620152;2100
BDBM13029 1HNN-results_13029.mol2 7.86223700
BDBM50061313 1HNN-results_50061313.mol2 6.011820000
BDBM50151331 1HNN-results_50151331.mol2 4.213666000
BDBM50163105 1HNN-results_50163105.mol2 9.3284750
BDBM50174122 1HNN-results_50174122.mol2 7.15598000
BDBM50186677 1HNN-results_50186677.mol2 7.0552680
BDBM50240933 1HNN-results_50240933.mol2 8.4164170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKF from the 1HNN 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.
Zoom = SHIFT + LEFT MOUSE BUTTON