Computationally docked structures of congeneric ligands similar to BDBM50380143. This Compound is an exact match to PDB HET ID E65 in crystal structure 3SBH, and this crystal structure was used to guide the docking calculations.
Protein 3SBH
Reference E65, BDBM50380143
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50380140 3SBH-results_50380140.mol2 3.19572;333
BDBM50380142 3SBH-results_50380142.mol2 5.097357;13
BDBM50380143 3SBH-results_50380143.mol2 6.147452;33
BDBM50380145 3SBH-results_50380145.mol2 5.485161;83
BDBM50380146 3SBH-results_50380146.mol2 4.8146100;50
BDBM50380147 3SBH-results_50380147.mol2 5.231277;9
BDBM50380148 3SBH-results_50380148.mol2 4.34540.02;17
BDBM50380149 3SBH-results_50380149.mol2 5.674026;14
BDBM50380150 3SBH-results_50380150.mol2 5.168137;13
BDBM50380153 3SBH-results_50380153.mol2 4.2181150;220;222
BDBM50380154 3SBH-results_50380154.mol2 5.167730;18
BDBM50380156 3SBH-results_50380156.mol2 6.178093;25
BDBM50380157 3SBH-results_50380157.mol2 4.463150;70;67
BDBM50380158 3SBH-results_50380158.mol2 2.9862130;200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E65 from the 3SBH 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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