Computationally docked structures of congeneric ligands similar to BDBM30185. This Compound is an exact match to PDB HET ID P4O in crystal structure 2JBO, and this crystal structure was used to guide the docking calculations.
Protein 2JBO
Reference P4O, BDBM30185
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30178 2JBO-results_30178.mol2 7.166866
BDBM30179 2JBO-results_30179.mol2 2.340356
BDBM30180 2JBO-results_30180.mol2 2.022448
BDBM30181 2JBO-results_30181.mol2 6.955083
BDBM30190 2JBO-results_30190.mol2 1.907137
BDBM30191 2JBO-results_30191.mol2 2.028532
BDBM30192 2JBO-results_30192.mol2 2.1197560;8900
BDBM30193 2JBO-results_30193.mol2 1.839130
BDBM30194 2JBO-results_30194.mol2 2.104150
BDBM30195 2JBO-results_30195.mol2 7.642571
BDBM30196 2JBO-results_30196.mol2 7.132362
BDBM30197 2JBO-results_30197.mol2 6.734151
BDBM30199 2JBO-results_30199.mol2 2.863641
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 2JBO 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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