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 5.198323
BDBM16500 2DCD-results_16500.mol2 4.562824
BDBM16501 2DCD-results_16501.mol2 4.0245410
BDBM16502 2DCD-results_16502.mol2 6.645529
BDBM16503 2DCD-results_16503.mol2 5.056968000
BDBM16504 2DCD-results_16504.mol2 7.89809100
BDBM16505 2DCD-results_16505.mol2 7.913446000
BDBM16506 2DCD-results_16506.mol2 4.941915300
BDBM16508 2DCD-results_16508.mol2 5.9313120
BDBM16509 2DCD-results_16509.mol2 6.450138
BDBM16510 2DCD-results_16510.mol2 5.343440
*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.
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