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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 7.0201 15
BDBM32557 3CZR-results_32557.mol2 7.3687 32
BDBM32558 3CZR-results_32558.mol2 7.1057 95
BDBM32559 3CZR-results_32559.mol2 7.3457 106
BDBM32560 3CZR-results_32560.mol2 6.8036 37
BDBM32561 3CZR-results_32561.mol2 6.6405 10
BDBM32562 3CZR-results_32562.mol2 6.7426 87
BDBM32563 3CZR-results_32563.mol2 7.0308 390
BDBM32564 3CZR-results_32564.mol2 7.0803 42
BDBM32565 3CZR-results_32565.mol2 7.2483 234
BDBM32567 3CZR-results_32567.mol2 5.8829 9
BDBM32571 3CZR-results_32571.mol2 6.8901 11
BDBM32572 3CZR-results_32572.mol2 5.7074 9
BDBM32573 3CZR-results_32573.mol2 6.9478 3
BDBM32574 3CZR-results_32574.mol2 6.7197 29
*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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