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Computationally docked structures of congeneric ligands similar to BDBM28452. This Compound is an exact match to PDB HET ID N8M in crystal structure 3H0W, and this crystal structure was used to guide the docking calculations.
Protein 3H0W
Reference N8M, BDBM28452
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM28421 3H0W-results_28421.mol2 10.1369 7
BDBM28428 3H0W-results_28428.mol2 10.5106 5
BDBM28429 3H0W-results_28429.mol2 9.7091 15
BDBM28432 3H0W-results_28432.mol2 9.8690 400
BDBM28433 3H0W-results_28433.mol2 9.3111 4000
BDBM28436 3H0W-results_28436.mol2 9.6961 170
BDBM28438 3H0W-results_28438.mol2 10.0864 31000
BDBM28443 3H0W-results_28443.mol2 9.6931 88000
BDBM28448 3H0W-results_28448.mol2 11.1933 70000
BDBM28449 3H0W-results_28449.mol2 11.7760 420000
BDBM28452 3H0W-results_28452.mol2 8.7599 600
BDBM28453 3H0W-results_28453.mol2 7.9479 9000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N8M from the 3H0W 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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