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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 3.0663 24000
BDBM16499 1ITO-results_16499.mol2 4.4973 23
BDBM16500 1ITO-results_16500.mol2 5.0615 24
BDBM16501 1ITO-results_16501.mol2 3.0352 410
BDBM16502 1ITO-results_16502.mol2 5.2630 29
BDBM16503 1ITO-results_16503.mol2 4.7398 68000
BDBM16504 1ITO-results_16504.mol2 4.6022 9100
BDBM16505 1ITO-results_16505.mol2 5.0694 46000
BDBM16506 1ITO-results_16506.mol2 1.3402 15300
BDBM16508 1ITO-results_16508.mol2 3.4177 120
BDBM16509 1ITO-results_16509.mol2 4.6733 38
BDBM16510 1ITO-results_16510.mol2 4.7472 40
BDBM50042436 1ITO-results_50042436.mol2 4.2941 14000
*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.