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 3.5794103000;20100
BDBM50292716 1U1B-results_50292716.mol2 4.8228423000
BDBM50292717 1U1B-results_50292717.mol2 3.6966396000
BDBM50292721 1U1B-results_50292721.mol2 13.480641
BDBM50292723 1U1B-results_50292723.mol2 2.86517100;11600
BDBM50292724 1U1B-results_50292724.mol2 7.04116000
BDBM50298711 1U1B-results_50298711.mol2 2.70597000
BDBM50331791 1U1B-results_50331791.mol2 4.443467000
BDBM50331792 1U1B-results_50331792.mol2 4.2201193000
BDBM50342007 1U1B-results_50342007.mol2 3.8806121000;162000
BDBM50342008 1U1B-results_50342008.mol2 2.5851183000;229000
BDBM50342010 1U1B-results_50342010.mol2 6.989027
*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.
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