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Computationally docked structures of congeneric ligands similar to BDBM11391. This Compound is an exact match to PDB HET ID INL in crystal structure 1I8Z, and this crystal structure was used to guide the docking calculations.
Protein 1I8Z
Reference INL, BDBM11391
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11390 1I8Z-results_11390.mol2 3.9764 0.151
BDBM11391 1I8Z-results_11391.mol2 4.8713 0.151
BDBM11397 1I8Z-results_11397.mol2 3.7748 0.262
BDBM11398 1I8Z-results_11398.mol2 4.3943 0.151
BDBM11399 1I8Z-results_11399.mol2 3.4423 0.101
BDBM11400 1I8Z-results_11400.mol2 3.8925 0.211
BDBM11401 1I8Z-results_11401.mol2 2.5616 0.211
BDBM11406 1I8Z-results_11406.mol2 3.6591 0.271
BDBM11409 1I8Z-results_11409.mol2 3.4454 0.331
BDBM11411 1I8Z-results_11411.mol2 3.4671 0.160.99
BDBM11421 1I8Z-results_11421.mol2 3.2733 0.111
BDBM11422 1I8Z-results_11422.mol2 3.6971 0.081
BDBM11423 1I8Z-results_11423.mol2 3.9126 0.122
BDBM11425 1I8Z-results_11425.mol2 2.8853 0.160.60
BDBM11938 1I8Z-results_11938.mol2 2.5402 0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INL from the 1I8Z 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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