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 3.08880.62
BDBM16646 1KWQ-results_16646.mol2 2.2353227
BDBM16648 1KWQ-results_16648.mol2 3.2182214
BDBM50157954 1KWQ-results_50157954.mol2 5.0632265
BDBM50157956 1KWQ-results_50157956.mol2 5.4463104
BDBM50345208 1KWQ-results_50345208.mol2 3.03372810
BDBM50345214 1KWQ-results_50345214.mol2 3.8576104
BDBM50345215 1KWQ-results_50345215.mol2 3.262910
BDBM50345216 1KWQ-results_50345216.mol2 4.566110
BDBM50345218 1KWQ-results_50345218.mol2 2.5146339
BDBM50345221 1KWQ-results_50345221.mol2 2.78813500
BDBM50345222 1KWQ-results_50345222.mol2 3.7923321
*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.
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