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Computationally docked structures of congeneric ligands similar to BDBM11932. This Compound is an exact match to PDB HET ID AL3 in crystal structure 1BNU, and this crystal structure was used to guide the docking calculations.
Protein 1BNU
Reference AL3, BDBM11932
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNU-results_10885.mol2 4.8094 3;3000;450.13;0.09
BDBM11392 1BNU-results_11392.mol2 3.6339 1
BDBM11932 1BNU-results_11932.mol2 2.8669 0.20
BDBM11933 1BNU-results_11933.mol2 4.2755 0.16
BDBM11934 1BNU-results_11934.mol2 4.4520 0.32
BDBM11935 1BNU-results_11935.mol2 4.2929 0.10
BDBM11936 1BNU-results_11936.mol2 3.6089 0.10
BDBM11937 1BNU-results_11937.mol2 4.6123 2
BDBM13056 1BNU-results_13056.mol2 4.0650 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL3 from the 1BNU 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.