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Computationally docked structures of congeneric ligands similar to BDBM16504. This Compound is an exact match to PDB HET ID 73V in crystal structure 2DC6, and this crystal structure was used to guide the docking calculations.
Protein 2DC6
Reference 73V, BDBM16504
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16499 2DC6-results_16499.mol2 3.5900 23
BDBM16500 2DC6-results_16500.mol2 5.5821 24
BDBM16501 2DC6-results_16501.mol2 4.5599 410
BDBM16502 2DC6-results_16502.mol2 5.6762 29
BDBM16503 2DC6-results_16503.mol2 4.6117 68000
BDBM16504 2DC6-results_16504.mol2 4.9970 9100
BDBM16505 2DC6-results_16505.mol2 5.5342 46000
BDBM16506 2DC6-results_16506.mol2 2.8427 15300
BDBM16508 2DC6-results_16508.mol2 5.1646 120
BDBM16509 2DC6-results_16509.mol2 4.4916 38
BDBM16510 2DC6-results_16510.mol2 7.4261 40
BDBM50042402 2DC6-results_50042402.mol2 4.5181 4000
BDBM50042424 2DC6-results_50042424.mol2 6.6098 20000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 73V from the 2DC6 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.