Computationally docked structures of congeneric ligands similar to BDBM32573. This Compound is an exact match to PDB HET ID 3CZ in crystal structure 3CZR, and this crystal structure was used to guide the docking calculations.
Protein 3CZR
Reference 3CZ, BDBM32573
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM32551 3CZR-results_32551.mol2 5.2073>1000
BDBM32556 3CZR-results_32556.mol2 7.020115
BDBM32557 3CZR-results_32557.mol2 7.368732
BDBM32558 3CZR-results_32558.mol2 7.105795
BDBM32559 3CZR-results_32559.mol2 7.3457106
BDBM32560 3CZR-results_32560.mol2 6.803637
BDBM32561 3CZR-results_32561.mol2 6.640510
BDBM32562 3CZR-results_32562.mol2 6.742687
BDBM32563 3CZR-results_32563.mol2 7.0308390
BDBM32564 3CZR-results_32564.mol2 7.080342
BDBM32565 3CZR-results_32565.mol2 7.2483234
BDBM32567 3CZR-results_32567.mol2 5.88299
BDBM32571 3CZR-results_32571.mol2 6.890111
BDBM32572 3CZR-results_32572.mol2 5.70749
BDBM32573 3CZR-results_32573.mol2 6.94783
BDBM32574 3CZR-results_32574.mol2 6.719729
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3CZ from the 3CZR 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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