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Computationally docked structures of congeneric ligands similar to BDBM16502. This Compound is an exact match to PDB HET ID 78A in crystal structure 2DCD, and this crystal structure was used to guide the docking calculations.
Protein 2DCD
Reference 78A, BDBM16502
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16499 2DCD-results_16499.mol2 5.1983 23
BDBM16500 2DCD-results_16500.mol2 4.5628 24
BDBM16501 2DCD-results_16501.mol2 4.0245 410
BDBM16502 2DCD-results_16502.mol2 6.6455 29
BDBM16503 2DCD-results_16503.mol2 5.0569 68000
BDBM16504 2DCD-results_16504.mol2 7.8980 9100
BDBM16505 2DCD-results_16505.mol2 7.9134 46000
BDBM16506 2DCD-results_16506.mol2 4.9419 15300
BDBM16508 2DCD-results_16508.mol2 5.9313 120
BDBM16509 2DCD-results_16509.mol2 6.4501 38
BDBM16510 2DCD-results_16510.mol2 5.3434 40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 78A from the 2DCD 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.