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Computationally docked structures of congeneric ligands similar to BDBM50107743. This Compound is an exact match to PDB HET ID FEP in crystal structure 1KAV, and this crystal structure was used to guide the docking calculations.
Protein 1KAV
Reference FEP, BDBM50107743
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50075304 1KAV-results_50075304.mol2 2.1841 449900
BDBM50075305 1KAV-results_50075305.mol2 10.4103 128300
BDBM50075308 1KAV-results_50075308.mol2 1.1154 778900
BDBM50075313 1KAV-results_50075313.mol2 9.9310 77500
BDBM50107743 1KAV-results_50107743.mol2 11.8975 4400
BDBM50142308 1KAV-results_50142308.mol2 10.2799 390;3800
BDBM50142309 1KAV-results_50142309.mol2 12.7751 800;6630
BDBM50142311 1KAV-results_50142311.mol2 13.7746 1500;580;60;190
BDBM50142313 1KAV-results_50142313.mol2 15.0945 110;1650
BDBM50142314 1KAV-results_50142314.mol2 11.4630 16000;2000
BDBM50224551 1KAV-results_50224551.mol2 2.1979 1200
BDBM50379185 1KAV-results_50379185.mol2 10.9761 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FEP from the 1KAV 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.