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Computationally docked structures of congeneric ligands similar to BDBM13475. This Compound is an exact match to PDB HET ID IZB in crystal structure 2CNH, and this crystal structure was used to guide the docking calculations.
Protein 2CNH
Reference IZB, BDBM13475
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13475 2CNH-results_13475.mol2 10.6505 59
BDBM13496 2CNH-results_13496.mol2 8.0510 80
BDBM13498 2CNH-results_13498.mol2 5.8107 100
BDBM13499 2CNH-results_13499.mol2 7.5433 110
BDBM13500 2CNH-results_13500.mol2 7.2032 120
BDBM13501 2CNH-results_13501.mol2 6.8334 120
BDBM13505 2CNH-results_13505.mol2 8.5679 220
BDBM13506 2CNH-results_13506.mol2 8.7563 300
BDBM50189642 2CNH-results_50189642.mol2 10.5934 32
BDBM50189649 2CNH-results_50189649.mol2 10.5509 45
BDBM50189658 2CNH-results_50189658.mol2 6.7630 48
BDBM50189660 2CNH-results_50189660.mol2 8.9293 94
BDBM50189677 2CNH-results_50189677.mol2 9.6433 80
BDBM50189681 2CNH-results_50189681.mol2 11.7334 80
BDBM50189685 2CNH-results_50189685.mol2 11.2509 300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZB from the 2CNH 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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