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Computationally docked structures of congeneric ligands similar to BDBM24152. This Compound is an exact match to PDB HET ID K01 in crystal structure 2PG2, and this crystal structure was used to guide the docking calculations.
Protein 2PG2
Reference K01, BDBM24152
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24151 2PG2-results_24151.mol2 4.1044 9900
BDBM24152 2PG2-results_24152.mol2 4.4889 1700
BDBM24153 2PG2-results_24153.mol2 5.6768 4100
BDBM24163 2PG2-results_24163.mol2 4.1138 6000
BDBM24164 2PG2-results_24164.mol2 4.6322 3900
BDBM24165 2PG2-results_24165.mol2 5.2935 2800
BDBM24167 2PG2-results_24167.mol2 5.4130 27000
BDBM24169 2PG2-results_24169.mol2 4.6264 7500
BDBM24170 2PG2-results_24170.mol2 4.6517 480
BDBM24171 2PG2-results_24171.mol2 5.5558 5900
BDBM24174 2PG2-results_24174.mol2 4.7416 3100
BDBM24175 2PG2-results_24175.mol2 5.7232 12000
BDBM24176 2PG2-results_24176.mol2 4.4989 7400
BDBM24177 2PG2-results_24177.mol2 5.0320 69000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K01 from the 2PG2 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.