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Computationally docked structures of congeneric ligands similar to BDBM50292721. This Compound is an exact match to PDB HET ID PAX in crystal structure 1U1B, and this crystal structure was used to guide the docking calculations.
Protein 1U1B
Reference PAX, BDBM50292721
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50233301 1U1B-results_50233301.mol2 3.5794 103000;20100
BDBM50292716 1U1B-results_50292716.mol2 4.8228 423000
BDBM50292717 1U1B-results_50292717.mol2 3.6966 396000
BDBM50292721 1U1B-results_50292721.mol2 13.4806 41
BDBM50292723 1U1B-results_50292723.mol2 2.8651 7100;11600
BDBM50292724 1U1B-results_50292724.mol2 7.0411 6000
BDBM50298711 1U1B-results_50298711.mol2 2.7059 7000
BDBM50331791 1U1B-results_50331791.mol2 4.4434 67000
BDBM50331792 1U1B-results_50331792.mol2 4.2201 193000
BDBM50342007 1U1B-results_50342007.mol2 3.8806 121000;162000
BDBM50342008 1U1B-results_50342008.mol2 2.5851 183000;229000
BDBM50342010 1U1B-results_50342010.mol2 6.9890 27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PAX from the 1U1B 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.