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Computationally docked structures of congeneric ligands similar to BDBM11937. This Compound is an exact match to PDB HET ID AL7 in crystal structure 1BNV, and this crystal structure was used to guide the docking calculations.
Protein 1BNV
Reference AL7, BDBM11937
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNV-results_10885.mol2 7.8843 3;3000;450.13;0.09
BDBM11391 1BNV-results_11391.mol2 5.1034 0.151
BDBM11392 1BNV-results_11392.mol2 6.4257 1
BDBM11421 1BNV-results_11421.mol2 5.0176 0.111
BDBM11425 1BNV-results_11425.mol2 5.0455 0.160.60
BDBM11932 1BNV-results_11932.mol2 5.4086 0.20
BDBM11933 1BNV-results_11933.mol2 4.8820 0.16
BDBM11934 1BNV-results_11934.mol2 7.3632 0.32
BDBM11935 1BNV-results_11935.mol2 4.6583 0.10
BDBM11936 1BNV-results_11936.mol2 6.3066 0.10
BDBM11937 1BNV-results_11937.mol2 7.1816 2
BDBM13056 1BNV-results_13056.mol2 8.5452 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL7 from the 1BNV 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.