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Computationally docked structures of congeneric ligands similar to BDBM11938. This Compound is an exact match to PDB HET ID AL6 in crystal structure 1BN3, and this crystal structure was used to guide the docking calculations.
Protein 1BN3
Reference AL6, BDBM11938
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11390 1BN3-results_11390.mol2 7.9818 0.151
BDBM11391 1BN3-results_11391.mol2 7.7759 0.151
BDBM11393 1BN3-results_11393.mol2 6.9573 0.340.91
BDBM11394 1BN3-results_11394.mol2 5.9825 0.320.82
BDBM11395 1BN3-results_11395.mol2 6.3434 0.250.96
BDBM11396 1BN3-results_11396.mol2 6.2725 0.522
BDBM11403 1BN3-results_11403.mol2 6.6401 0.24
BDBM11408 1BN3-results_11408.mol2 8.4330 0.102
BDBM11421 1BN3-results_11421.mol2 6.6099 0.111
BDBM11422 1BN3-results_11422.mol2 7.3239 0.081
BDBM11423 1BN3-results_11423.mol2 7.7123 0.122
BDBM11425 1BN3-results_11425.mol2 7.0546 0.160.60
BDBM11935 1BN3-results_11935.mol2 5.4479 0.10
BDBM11938 1BN3-results_11938.mol2 5.7888 0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL6 from the 1BN3 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.