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Computationally docked structures of congeneric ligands similar to BDBM29278. This Compound is an exact match to PDB HET ID LSA in crystal structure 2Q1B, and this crystal structure was used to guide the docking calculations.
Protein 2Q1B
Reference LSA, BDBM29278
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10871 2Q1B-results_10871.mol2 4.6458 46;33;30;133;46000;33000
BDBM10900 2Q1B-results_10900.mol2 5.7985 104
BDBM12153 2Q1B-results_12153.mol2 4.0209 338
BDBM12155 2Q1B-results_12155.mol2 3.0576 92
BDBM16659 2Q1B-results_16659.mol2 4.4886 40
BDBM29278 2Q1B-results_29278.mol2 4.2595 5959;5950;5950000
BDBM50247721 2Q1B-results_50247721.mol2 5.2040 100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LSA from the 2Q1B 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.