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Computationally docked structures of congeneric ligands similar to BDBM11933. This Compound is an exact match to PDB HET ID AL2 in crystal structure 1BNT, and this crystal structure was used to guide the docking calculations.
Protein 1BNT
Reference AL2, BDBM11933
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10885 1BNT-results_10885.mol2 7.5028 3;3000;450.13;0.09
BDBM11390 1BNT-results_11390.mol2 6.7837 0.151
BDBM11391 1BNT-results_11391.mol2 6.8287 0.151
BDBM11392 1BNT-results_11392.mol2 6.4995 1
BDBM11421 1BNT-results_11421.mol2 6.9390 0.111
BDBM11422 1BNT-results_11422.mol2 6.6311 0.081
BDBM11932 1BNT-results_11932.mol2 5.9609 0.20
BDBM11933 1BNT-results_11933.mol2 6.5429 0.16
BDBM11935 1BNT-results_11935.mol2 5.6817 0.10
BDBM11936 1BNT-results_11936.mol2 7.0966 0.10
BDBM11937 1BNT-results_11937.mol2 6.0059 2
BDBM11938 1BNT-results_11938.mol2 5.1232 0.13
BDBM13056 1BNT-results_13056.mol2 5.9913 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL2 from the 1BNT 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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