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Computationally docked structures of congeneric ligands similar to BDBM11936. This Compound is an exact match to PDB HET ID AL8 in crystal structure 1BNM, and this crystal structure was used to guide the docking calculations.
Protein 1BNM
Reference AL8, BDBM11936
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNM-results_10885.mol2 7.4761 3;3000;450.13;0.09
BDBM11391 1BNM-results_11391.mol2 6.9878 0.151
BDBM11392 1BNM-results_11392.mol2 6.7340 1
BDBM11421 1BNM-results_11421.mol2 5.4279 0.111
BDBM11422 1BNM-results_11422.mol2 5.2982 0.081
BDBM11425 1BNM-results_11425.mol2 4.8432 0.160.60
BDBM11932 1BNM-results_11932.mol2 4.4438 0.20
BDBM11933 1BNM-results_11933.mol2 4.9009 0.16
BDBM11934 1BNM-results_11934.mol2 6.3807 0.32
BDBM11935 1BNM-results_11935.mol2 4.3614 0.10
BDBM11936 1BNM-results_11936.mol2 5.4925 0.10
BDBM11937 1BNM-results_11937.mol2 5.5772 2
BDBM13056 1BNM-results_13056.mol2 7.7657 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL8 from the 1BNM 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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