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Computationally docked structures of congeneric ligands similar to BDBM50334349. This Compound is an exact match to PDB HET ID AYX in crystal structure 3N2P, and this crystal structure was used to guide the docking calculations.
Protein 3N2P
Reference AYX, BDBM50334349
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 3N2P-results_16654.mol2 4.8901 240;3730
BDBM54376 3N2P-results_54376.mol2 6.3306 781
BDBM50334345 3N2P-results_50334345.mol2 6.2578 65
BDBM50334347 3N2P-results_50334347.mol2 7.3202 85
BDBM50334353 3N2P-results_50334353.mol2 6.3315 1765
BDBM50334354 3N2P-results_50334354.mol2 5.5160 960;96
BDBM50334355 3N2P-results_50334355.mol2 5.5014 1290
BDBM50334356 3N2P-results_50334356.mol2 5.6144 2634
BDBM50334357 3N2P-results_50334357.mol2 5.7702 1150
BDBM50334360 3N2P-results_50334360.mol2 6.0815 1060
BDBM50334361 3N2P-results_50334361.mol2 5.4643 3
BDBM50334362 3N2P-results_50334362.mol2 5.7060 5005
BDBM50334363 3N2P-results_50334363.mol2 6.7702 2485
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AYX from the 3N2P 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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