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Computationally docked structures of congeneric ligands similar to BDBM50165796. This Compound is an exact match to PDB HET ID RPF in crystal structure 2BKT, and this crystal structure was used to guide the docking calculations.
Protein 2BKT
Reference RPF, BDBM50165796
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17965 2BKT-results_17965.mol2 15.7599 0.50
BDBM18022 2BKT-results_18022.mol2 15.3127 4
BDBM18023 2BKT-results_18023.mol2 15.6030 606
BDBM18025 2BKT-results_18025.mol2 17.7984 0.42
BDBM18026 2BKT-results_18026.mol2 15.5503 9
BDBM18027 2BKT-results_18027.mol2 15.0109 550
BDBM18030 2BKT-results_18030.mol2 16.7299 450
BDBM50165799 2BKT-results_50165799.mol2 13.9495 120
BDBM50165802 2BKT-results_50165802.mol2 14.2374 33
BDBM50165804 2BKT-results_50165804.mol2 15.4957 35
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RPF from the 2BKT 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.