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Computationally docked structures of congeneric ligands similar to BDBM50351174. This Compound is an exact match to PDB HET ID Q27 in crystal structure 3SRW, and this crystal structure was used to guide the docking calculations.
Protein 3SRW
Reference Q27, BDBM50351174
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351173 3SRW-results_50351173.mol2 8.1239 0.03
BDBM50351174 3SRW-results_50351174.mol2 7.6426 0.03
BDBM50351176 3SRW-results_50351176.mol2 5.6515 0.30
BDBM50351177 3SRW-results_50351177.mol2 7.3767 0.61
BDBM50351178 3SRW-results_50351178.mol2 6.7911 0.38
BDBM50351179 3SRW-results_50351179.mol2 7.6035 0.24
BDBM50351183 3SRW-results_50351183.mol2 5.2957 3
BDBM50351185 3SRW-results_50351185.mol2 6.0492 0.77
BDBM50351187 3SRW-results_50351187.mol2 5.9621 0.35
BDBM50351190 3SRW-results_50351190.mol2 5.8544 0.89
BDBM50351193 3SRW-results_50351193.mol2 5.6772 2
BDBM50351196 3SRW-results_50351196.mol2 6.5880 0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q27 from the 3SRW 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.