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Computationally docked structures of congeneric ligands similar to BDBM15361. This Compound is an exact match to PDB HET ID RDC in crystal structure 1BGQ, and this crystal structure was used to guide the docking calculations.
Protein 1BGQ
Reference RDC, BDBM15361
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15361 1BGQ-results_15361.mol2 5.7962 <200;200;47;30
BDBM68250 1BGQ-results_68250.mol2 0.0564 1000;1500;160;310
BDBM68252 1BGQ-results_68252.mol2 1.9490 23000;34000;1290;3230
BDBM68254 1BGQ-results_68254.mol2 5.0229 >100000;58400
BDBM68257 1BGQ-results_68257.mol2 0.2284 >10000;3400;5400
BDBM68258 1BGQ-results_68258.mol2 5.8569 16000;27000;2100;2900
BDBM68262 1BGQ-results_68262.mol2 2.5564 13000;4180;3800
BDBM68266 1BGQ-results_68266.mol2 4.8472 240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RDC from the 1BGQ 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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