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Computationally docked structures of congeneric ligands similar to BDBM13595. This Compound is an exact match to PDB HET ID 335 in crystal structure 1Q6J, and this crystal structure was used to guide the docking calculations.
Protein 1Q6J
Reference 335, BDBM13595
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13593 1Q6J-results_13593.mol2 6.1006 8040
BDBM13595 1Q6J-results_13595.mol2 15.4395 16;120
BDBM13596 1Q6J-results_13596.mol2 15.3376 13;120
BDBM13599 1Q6J-results_13599.mol2 14.1329 3;240
BDBM13815 1Q6J-results_13815.mol2 10.0758 109;49;460
BDBM50142323 1Q6J-results_50142323.mol2 13.9758 160;5
BDBM50142328 1Q6J-results_50142328.mol2 15.4474 11;84
BDBM50142331 1Q6J-results_50142331.mol2 9.3111 89;1600
BDBM50142334 1Q6J-results_50142334.mol2 11.5526 4070;98
BDBM50142335 1Q6J-results_50142335.mol2 10.0205 16;120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 335 from the 1Q6J 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.