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Computationally docked structures of congeneric ligands similar to BDBM14649. This Compound is an exact match to PDB HET ID 43A in crystal structure 2AYP, and this crystal structure was used to guide the docking calculations.
Protein 2AYP
Reference 43A, BDBM14649
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14649 2AYP-results_14649.mol2 10.3898 327
BDBM14650 2AYP-results_14650.mol2 10.0034 92
BDBM14652 2AYP-results_14652.mol2 9.6151 >50000
BDBM14654 2AYP-results_14654.mol2 9.5236 29
BDBM14660 2AYP-results_14660.mol2 10.9964 120
BDBM14661 2AYP-results_14661.mol2 10.8374 3465
BDBM14662 2AYP-results_14662.mol2 11.2934 >10000
BDBM14665 2AYP-results_14665.mol2 9.6461 18
BDBM14666 2AYP-results_14666.mol2 12.3963 75
BDBM14667 2AYP-results_14667.mol2 10.9362 1280
BDBM14668 2AYP-results_14668.mol2 11.4478 47
BDBM14669 2AYP-results_14669.mol2 8.2230 25
BDBM50325283 2AYP-results_50325283.mol2 10.0182 21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 43A from the 2AYP 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.