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Computationally docked structures of congeneric ligands similar to BDBM50330355. This Compound is an exact match to PDB HET ID A7T in crystal structure 3G6Z, and this crystal structure was used to guide the docking calculations.
Protein 3G6Z
Reference A7T, BDBM50330355
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50259431 3G6Z-results_50259431.mol2 12.3912 9;0.25
BDBM50259446 3G6Z-results_50259446.mol2 2.2634 590;9
BDBM50259447 3G6Z-results_50259447.mol2 10.5246 384;5
BDBM50259448 3G6Z-results_50259448.mol2 10.2075 1100;10
BDBM50259449 3G6Z-results_50259449.mol2 10.1644 694;7
BDBM50259450 3G6Z-results_50259450.mol2 11.6700 415;7
BDBM50259451 3G6Z-results_50259451.mol2 3.0452 582;5
BDBM50259452 3G6Z-results_50259452.mol2 11.3085 7;0.16
BDBM50259453 3G6Z-results_50259453.mol2 10.0474 29;0.35
BDBM50259454 3G6Z-results_50259454.mol2 2.5495 54;0.79
BDBM50259455 3G6Z-results_50259455.mol2 9.8951 101;2
BDBM50259456 3G6Z-results_50259456.mol2 9.9810 34;0.33
BDBM50259457 3G6Z-results_50259457.mol2 12.2626 40;0.30
BDBM50259464 3G6Z-results_50259464.mol2 11.9919 0.20;19
BDBM50330355 3G6Z-results_50330355.mol2 12.0328 19;0.20;0.16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A7T from the 3G6Z 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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