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Computationally docked structures of congeneric ligands similar to BDBM14776. This Compound is an exact match to PDB HET ID VDN in crystal structure 3B2R, and this crystal structure was used to guide the docking calculations.
Protein 3B2R
Reference VDN, BDBM14776
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14776 3B2R-results_14776.mol2 10.4047 1;0.20;0.70;0.71
BDBM50111897 3B2R-results_50111897.mol2 8.0266 5
BDBM50111902 3B2R-results_50111902.mol2 10.7842 0.60;2
BDBM50169625 3B2R-results_50169625.mol2 7.2367 10
BDBM50169627 3B2R-results_50169627.mol2 8.6985 1
BDBM50169632 3B2R-results_50169632.mol2 6.7520 50
BDBM50169633 3B2R-results_50169633.mol2 8.4952 1
BDBM50169639 3B2R-results_50169639.mol2 6.8994 8
BDBM50169647 3B2R-results_50169647.mol2 7.4155 7
BDBM50287550 3B2R-results_50287550.mol2 10.3710 19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VDN from the 3B2R 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.