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Computationally docked structures of congeneric ligands similar to BDBM50303420. This Compound is an exact match to PDB HET ID QL2 in crystal structure 3I06, and this crystal structure was used to guide the docking calculations.
Protein 3I06
Reference QL2, BDBM50303420
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50303420 3I06-results_50303420.mol2 2.8421 0.20;10
BDBM50303421 3I06-results_50303421.mol2 1.6964 0.40;18
BDBM50303422 3I06-results_50303422.mol2 1.8313 0.30;40
BDBM50303436 3I06-results_50303436.mol2 3.3078 13
BDBM50303437 3I06-results_50303437.mol2 3.4062 18
BDBM50303438 3I06-results_50303438.mol2 3.4222 50
BDBM50303439 3I06-results_50303439.mol2 1.9906 63
BDBM50303440 3I06-results_50303440.mol2 2.3657 71
BDBM50303441 3I06-results_50303441.mol2 3.1058 251
BDBM50303442 3I06-results_50303442.mol2 3.2887 316
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of QL2 from the 3I06 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.