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 7.340328
BDBM13152 3EYL-results_13152.mol2 8.827124
BDBM13211 3EYL-results_13211.mol2 9.672625;420
BDBM13212 3EYL-results_13212.mol2 10.372061
BDBM13213 3EYL-results_13213.mol2 8.823814400
BDBM26204 3EYL-results_26204.mol2 9.6966870
BDBM26205 3EYL-results_26205.mol2 10.8394220
BDBM26212 3EYL-results_26212.mol2 8.514960
*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.
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