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Computationally docked structures of congeneric ligands similar to BDBM11428. This Compound is an exact match to PDB HET ID CT9 in crystal structure 1Y91, and this crystal structure was used to guide the docking calculations.
Protein 1Y91
Reference CT9, BDBM11428
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 1Y91-results_11428.mol2 11.1699 59
BDBM11429 1Y91-results_11429.mol2 11.5207 4
BDBM11430 1Y91-results_11430.mol2 9.0651 7
BDBM11431 1Y91-results_11431.mol2 9.3876 8
BDBM11432 1Y91-results_11432.mol2 8.6348 10
BDBM11433 1Y91-results_11433.mol2 10.6563 61
BDBM11434 1Y91-results_11434.mol2 9.6433 92
BDBM11435 1Y91-results_11435.mol2 10.9795 17
BDBM11436 1Y91-results_11436.mol2 11.1183 2100
BDBM11437 1Y91-results_11437.mol2 8.5309 1200
BDBM11439 1Y91-results_11439.mol2 9.0082 2
BDBM11441 1Y91-results_11441.mol2 9.9430 16
BDBM11449 1Y91-results_11449.mol2 7.3216 730
BDBM11452 1Y91-results_11452.mol2 8.3267 270
BDBM11453 1Y91-results_11453.mol2 8.2201 120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT9 from the 1Y91 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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