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Computationally docked structures of congeneric ligands similar to BDBM11442. This Compound is an exact match to PDB HET ID CT7 in crystal structure 1Y8Y, and this crystal structure was used to guide the docking calculations.
Protein 1Y8Y
Reference CT7, BDBM11442
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 1Y8Y-results_11428.mol2 4.7193 59
BDBM11430 1Y8Y-results_11430.mol2 9.9062 7
BDBM11431 1Y8Y-results_11431.mol2 9.6073 8
BDBM11432 1Y8Y-results_11432.mol2 8.6477 10
BDBM11433 1Y8Y-results_11433.mol2 4.4745 61
BDBM11436 1Y8Y-results_11436.mol2 4.2778 2100
BDBM11438 1Y8Y-results_11438.mol2 3.9707 1200
BDBM11440 1Y8Y-results_11440.mol2 9.9902 11
BDBM11441 1Y8Y-results_11441.mol2 9.2619 16
BDBM11442 1Y8Y-results_11442.mol2 7.6084 2000
BDBM11443 1Y8Y-results_11443.mol2 2.4586 230
BDBM11451 1Y8Y-results_11451.mol2 8.0480 400
BDBM11454 1Y8Y-results_11454.mol2 8.9079 250
BDBM11455 1Y8Y-results_11455.mol2 8.9931 260
BDBM24632 1Y8Y-results_24632.mol2 6.4398 1500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT7 from the 1Y8Y 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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