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Computationally docked structures of congeneric ligands similar to BDBM11390. This Compound is an exact match to PDB HET ID INQ in crystal structure 1I91, and this crystal structure was used to guide the docking calculations.
Protein 1I91
Reference INQ, BDBM11390
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11390 1I91-results_11390.mol2 4.9503 0.151
BDBM11391 1I91-results_11391.mol2 5.9016 0.151
BDBM11397 1I91-results_11397.mol2 5.4934 0.262
BDBM11398 1I91-results_11398.mol2 5.8127 0.151
BDBM11399 1I91-results_11399.mol2 6.8707 0.101
BDBM11400 1I91-results_11400.mol2 6.2108 0.211
BDBM11401 1I91-results_11401.mol2 5.0022 0.211
BDBM11406 1I91-results_11406.mol2 6.1756 0.271
BDBM11409 1I91-results_11409.mol2 6.1693 0.331
BDBM11411 1I91-results_11411.mol2 5.9565 0.160.99
BDBM11421 1I91-results_11421.mol2 4.9891 0.111
BDBM11422 1I91-results_11422.mol2 5.3017 0.081
BDBM11423 1I91-results_11423.mol2 6.5089 0.122
BDBM11424 1I91-results_11424.mol2 5.8804 0.202
BDBM11425 1I91-results_11425.mol2 5.1679 0.160.60
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INQ from the 1I91 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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