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Computationally docked structures of congeneric ligands similar to BDBM11935. This Compound is an exact match to PDB HET ID AL1 in crystal structure 1BNN, and this crystal structure was used to guide the docking calculations.
Protein 1BNN
Reference AL1, BDBM11935
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNN-results_10885.mol2 7.0621 3;3000;450.13;0.09
BDBM11391 1BNN-results_11391.mol2 6.5874 0.151
BDBM11392 1BNN-results_11392.mol2 6.7589 1
BDBM11421 1BNN-results_11421.mol2 5.7889 0.111
BDBM11422 1BNN-results_11422.mol2 6.6446 0.081
BDBM11425 1BNN-results_11425.mol2 6.3510 0.160.60
BDBM11932 1BNN-results_11932.mol2 5.1805 0.20
BDBM11933 1BNN-results_11933.mol2 4.9094 0.16
BDBM11934 1BNN-results_11934.mol2 7.0426 0.32
BDBM11935 1BNN-results_11935.mol2 4.8573 0.10
BDBM11936 1BNN-results_11936.mol2 5.9152 0.10
BDBM11937 1BNN-results_11937.mol2 5.5469 2
BDBM11938 1BNN-results_11938.mol2 4.8681 0.13
BDBM13056 1BNN-results_13056.mol2 5.0138 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL1 from the 1BNN 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.