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Computationally docked structures of congeneric ligands similar to BDBM25792. This Compound is an exact match to PDB HET ID 4PI in crystal structure 2NSD, and this crystal structure was used to guide the docking calculations.
Protein 2NSD
Reference 4PI, BDBM25792
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25772 2NSD-results_25772.mol2 5.4276 38860
BDBM25773 2NSD-results_25773.mol2 5.9279 16640
BDBM25774 2NSD-results_25774.mol2 5.9624 6260
BDBM25775 2NSD-results_25775.mol2 5.2057 3070
BDBM25780 2NSD-results_25780.mol2 5.4485 >100000
BDBM25781 2NSD-results_25781.mol2 4.6603 >100000
BDBM25789 2NSD-results_25789.mol2 6.2606 31500
BDBM25790 2NSD-results_25790.mol2 5.9741 7740
BDBM25791 2NSD-results_25791.mol2 6.5918 14110
BDBM25792 2NSD-results_25792.mol2 6.9496 5160
BDBM25793 2NSD-results_25793.mol2 7.1190 7390
BDBM25798 2NSD-results_25798.mol2 7.1032 1890
BDBM25799 2NSD-results_25799.mol2 6.8949 2040
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4PI from the 2NSD 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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