Computationally docked structures of congeneric ligands similar to BDBM50002369. This Compound is an exact match to PDB HET ID KAI in crystal structure 2XXV, and this crystal structure was used to guide the docking calculations.
Protein 2XXV
Reference KAI, BDBM50002369
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50053059 2XXV-results_50053059.mol2 14.3493 4
BDBM50053060 2XXV-results_50053060.mol2 12.8566 19
BDBM50053061 2XXV-results_50053061.mol2 13.6075 4
BDBM50053062 2XXV-results_50053062.mol2 13.8710 10
BDBM50053067 2XXV-results_50053067.mol2 13.1189 2
BDBM50053068 2XXV-results_50053068.mol2 14.6149 4
BDBM50053069 2XXV-results_50053069.mol2 12.4319 230
BDBM50053070 2XXV-results_50053070.mol2 15.0427 9
BDBM50053081 2XXV-results_50053081.mol2 13.2580 5400
BDBM50053082 2XXV-results_50053082.mol2 14.1702 5
BDBM50053083 2XXV-results_50053083.mol2 13.8433 2
BDBM50053088 2XXV-results_50053088.mol2 13.7613 3
BDBM50053089 2XXV-results_50053089.mol2 13.6249 8
BDBM50240399 2XXV-results_50240399.mol2 12.6801 12300
BDBM50252103 2XXV-results_50252103.mol2 13.5314 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 2XXV 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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