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Computationally docked structures of congeneric ligands similar to BDBM15337. This Compound is an exact match to PDB HET ID 666 in crystal structure 1SO2, and this crystal structure was used to guide the docking calculations.
Protein 1SO2
Reference 666, BDBM15337
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15302 1SO2-results_15302.mol2 6.3488 0.19
BDBM15303 1SO2-results_15303.mol2 7.2626 9
BDBM15305 1SO2-results_15305.mol2 8.8751 0.35
BDBM15306 1SO2-results_15306.mol2 8.1155 0.70
BDBM15307 1SO2-results_15307.mol2 8.3951 0.30
BDBM15309 1SO2-results_15309.mol2 8.2448 0.94
BDBM15312 1SO2-results_15312.mol2 8.8086 0.70
BDBM15313 1SO2-results_15313.mol2 8.5211 6
BDBM15314 1SO2-results_15314.mol2 7.8134 3
BDBM15316 1SO2-results_15316.mol2 6.7711 0.61
BDBM15317 1SO2-results_15317.mol2 6.9297 21
BDBM15318 1SO2-results_15318.mol2 6.8535 0.24
BDBM15319 1SO2-results_15319.mol2 6.2139 0.26
BDBM15320 1SO2-results_15320.mol2 6.6045 5
BDBM15337 1SO2-results_15337.mol2 8.6206 0.11;0.27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 666 from the 1SO2 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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