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Computationally docked structures of congeneric ligands similar to BDBM50351180. This Compound is an exact match to PDB HET ID Q19 in crystal structure 3SRQ, and this crystal structure was used to guide the docking calculations.
Protein 3SRQ
Reference Q19, BDBM50351180
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351173 3SRQ-results_50351173.mol2 7.6304 0.03
BDBM50351179 3SRQ-results_50351179.mol2 6.9834 0.24
BDBM50351180 3SRQ-results_50351180.mol2 6.7462 0.48
BDBM50351181 3SRQ-results_50351181.mol2 6.0165 4
BDBM50351182 3SRQ-results_50351182.mol2 5.6323 0.13
BDBM50351184 3SRQ-results_50351184.mol2 6.2201 0.19
BDBM50351185 3SRQ-results_50351185.mol2 5.9687 0.77
BDBM50351186 3SRQ-results_50351186.mol2 6.6436 0.66
BDBM50351187 3SRQ-results_50351187.mol2 6.8457 0.35
BDBM50351189 3SRQ-results_50351189.mol2 5.6221 1
BDBM50351190 3SRQ-results_50351190.mol2 5.3192 0.89
BDBM50351191 3SRQ-results_50351191.mol2 4.3345 3
BDBM50351192 3SRQ-results_50351192.mol2 4.5806 9
BDBM50351193 3SRQ-results_50351193.mol2 5.4076 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q19 from the 3SRQ 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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