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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 7.3553 2;0.80
BDBM50300100 3JSW-results_50300100.mol2 9.4290 150
BDBM50300101 3JSW-results_50300101.mol2 9.0580 66
BDBM50300102 3JSW-results_50300102.mol2 9.4026 63
BDBM50300103 3JSW-results_50300103.mol2 9.9790 40
BDBM50300104 3JSW-results_50300104.mol2 9.4193 200
BDBM50300105 3JSW-results_50300105.mol2 9.2904 29
BDBM50300106 3JSW-results_50300106.mol2 9.4581 16
BDBM50300107 3JSW-results_50300107.mol2 9.4332 11
BDBM50300108 3JSW-results_50300108.mol2 9.2555 15
BDBM50300109 3JSW-results_50300109.mol2 9.8228 11
BDBM50300110 3JSW-results_50300110.mol2 9.7996 11
BDBM50300111 3JSW-results_50300111.mol2 9.5203 12
BDBM50300112 3JSW-results_50300112.mol2 8.6823 2
BDBM50300113 3JSW-results_50300113.mol2 9.4240 2
*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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