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Computationally docked structures of congeneric ligands similar to BDBM24104. This Compound is an exact match to PDB HET ID MKR in crystal structure 2Q2Y, and this crystal structure was used to guide the docking calculations.
Protein 2Q2Y
Reference MKR, BDBM24104
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24104 2Q2Y-results_24104.mol2 9.0408 2
BDBM50220957 2Q2Y-results_50220957.mol2 9.6979 2
BDBM50220958 2Q2Y-results_50220958.mol2 10.3091 0.50
BDBM50220960 2Q2Y-results_50220960.mol2 9.0206 2
BDBM50220961 2Q2Y-results_50220961.mol2 9.2289 5
BDBM50220962 2Q2Y-results_50220962.mol2 9.2342 4
BDBM50220963 2Q2Y-results_50220963.mol2 9.3076 2
BDBM50220964 2Q2Y-results_50220964.mol2 11.2258 0.90
BDBM50220965 2Q2Y-results_50220965.mol2 8.2369 800
BDBM50220966 2Q2Y-results_50220966.mol2 9.1035 0.40
BDBM50220967 2Q2Y-results_50220967.mol2 9.1208 1
BDBM50220968 2Q2Y-results_50220968.mol2 8.5491 155
BDBM50220969 2Q2Y-results_50220969.mol2 9.0694 1
BDBM50220970 2Q2Y-results_50220970.mol2 9.4562 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MKR from the 2Q2Y 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.