Computationally docked structures of congeneric ligands similar to BDBM16510. This Compound is an exact match to PDB HET ID E6C in crystal structure 1ITO, and this crystal structure was used to guide the docking calculations.
Protein 1ITO
Reference E6C, BDBM16510
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 1ITO-results_16497.mol2 3.066324000
BDBM16499 1ITO-results_16499.mol2 4.497323
BDBM16500 1ITO-results_16500.mol2 5.061524
BDBM16501 1ITO-results_16501.mol2 3.0352410
BDBM16502 1ITO-results_16502.mol2 5.263029
BDBM16503 1ITO-results_16503.mol2 4.739868000
BDBM16504 1ITO-results_16504.mol2 4.60229100
BDBM16505 1ITO-results_16505.mol2 5.069446000
BDBM16506 1ITO-results_16506.mol2 1.340215300
BDBM16508 1ITO-results_16508.mol2 3.4177120
BDBM16509 1ITO-results_16509.mol2 4.673338
BDBM16510 1ITO-results_16510.mol2 4.747240
BDBM50042436 1ITO-results_50042436.mol2 4.294114000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E6C from the 1ITO 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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