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Computationally docked structures of congeneric ligands similar to BDBM26205. This Compound is an exact match to PDB HET ID SMK in crystal structure 3EYL, and this crystal structure was used to guide the docking calculations.
Protein 3EYL
Reference SMK, BDBM26205
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13151 3EYL-results_13151.mol2 7.3403 28
BDBM13152 3EYL-results_13152.mol2 8.8271 24
BDBM13211 3EYL-results_13211.mol2 9.6726 25;420
BDBM13212 3EYL-results_13212.mol2 10.3720 61
BDBM13213 3EYL-results_13213.mol2 8.8238 14400
BDBM26204 3EYL-results_26204.mol2 9.6966 870
BDBM26205 3EYL-results_26205.mol2 10.8394 220
BDBM26212 3EYL-results_26212.mol2 8.5149 60
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SMK from the 3EYL 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.