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Computationally docked structures of congeneric ligands similar to BDBM50198309. This Compound is an exact match to PDB HET ID NAT in crystal structure 1Q0B, and this crystal structure was used to guide the docking calculations.
Protein 1Q0B
Reference NAT, BDBM50198309
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50198309 1Q0B-results_50198309.mol2 7.0694 20730;10000
BDBM50216498 1Q0B-results_50216498.mol2 7.0439 23000;11500
BDBM50216500 1Q0B-results_50216500.mol2 4.1659 4000;5500
BDBM50216505 1Q0B-results_50216505.mol2 4.5261 24000;10000
BDBM50216508 1Q0B-results_50216508.mol2 4.6905 62500;23000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NAT from the 1Q0B 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.