Computationally docked structures of congeneric ligands similar to BDBM50300101. This Compound is an exact match to PDB HET ID JAR in crystal structure 3JSW, and this crystal structure was used to guide the docking calculations.
Protein 3JSW
Reference JAR, BDBM50300101
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50300099 3JSW-results_50300099.mol2 7.35532;0.80
BDBM50300100 3JSW-results_50300100.mol2 9.4290150
BDBM50300101 3JSW-results_50300101.mol2 9.058066
BDBM50300102 3JSW-results_50300102.mol2 9.402663
BDBM50300103 3JSW-results_50300103.mol2 9.979040
BDBM50300104 3JSW-results_50300104.mol2 9.4193200
BDBM50300105 3JSW-results_50300105.mol2 9.290429
BDBM50300106 3JSW-results_50300106.mol2 9.458116
BDBM50300107 3JSW-results_50300107.mol2 9.433211
BDBM50300108 3JSW-results_50300108.mol2 9.255515
BDBM50300109 3JSW-results_50300109.mol2 9.822811
BDBM50300110 3JSW-results_50300110.mol2 9.799611
BDBM50300111 3JSW-results_50300111.mol2 9.520312
BDBM50300112 3JSW-results_50300112.mol2 8.68232
BDBM50300113 3JSW-results_50300113.mol2 9.42402
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JAR from the 3JSW 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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