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Computationally docked structures of congeneric ligands similar to BDBM11934. This Compound is an exact match to PDB HET ID AL4 in crystal structure 1BNQ, and this crystal structure was used to guide the docking calculations.
Protein 1BNQ
Reference AL4, BDBM11934
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNQ-results_10885.mol2 6.4239 3;3000;450.13;0.09
BDBM11392 1BNQ-results_11392.mol2 5.7458 1
BDBM11932 1BNQ-results_11932.mol2 4.0755 0.20
BDBM11934 1BNQ-results_11934.mol2 6.1398 0.32
BDBM11935 1BNQ-results_11935.mol2 4.3843 0.10
BDBM11936 1BNQ-results_11936.mol2 5.3510 0.10
BDBM11937 1BNQ-results_11937.mol2 4.7646 2
BDBM13056 1BNQ-results_13056.mol2 5.8201 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL4 from the 1BNQ 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.