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Computationally docked structures of congeneric ligands similar to BDBM13073. This Compound is an exact match to PDB HET ID SG1 in crystal structure 1KWQ, and this crystal structure was used to guide the docking calculations.
Protein 1KWQ
Reference SG1, BDBM13073
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13073 1KWQ-results_13073.mol2 3.0888 0.62
BDBM16646 1KWQ-results_16646.mol2 2.2353 227
BDBM16648 1KWQ-results_16648.mol2 3.2182 214
BDBM50157954 1KWQ-results_50157954.mol2 5.0632 265
BDBM50157956 1KWQ-results_50157956.mol2 5.4463 104
BDBM50345208 1KWQ-results_50345208.mol2 3.0337 2810
BDBM50345214 1KWQ-results_50345214.mol2 3.8576 104
BDBM50345215 1KWQ-results_50345215.mol2 3.2629 10
BDBM50345216 1KWQ-results_50345216.mol2 4.5661 10
BDBM50345218 1KWQ-results_50345218.mol2 2.5146 339
BDBM50345221 1KWQ-results_50345221.mol2 2.7881 3500
BDBM50345222 1KWQ-results_50345222.mol2 3.7923 321
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SG1 from the 1KWQ 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.