Computationally docked structures of congeneric ligands similar to BDBM26519. This Compound is an exact match to PDB HET ID N22 in crystal structure 3CSE, and this crystal structure was used to guide the docking calculations.
Protein 3CSE
Reference N22, BDBM26519
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18490 3CSE-results_18490.mol2 7.602417
BDBM18492 3CSE-results_18492.mol2 8.323425
BDBM18494 3CSE-results_18494.mol2 7.095839
BDBM25818 3CSE-results_25818.mol2 10.37437
BDBM25819 3CSE-results_25819.mol2 11.00367
BDBM25820 3CSE-results_25820.mol2 10.38506
BDBM26517 3CSE-results_26517.mol2 6.368821
BDBM26518 3CSE-results_26518.mol2 7.431832
BDBM26519 3CSE-results_26519.mol2 8.31888
BDBM50298801 3CSE-results_50298801.mol2 9.37590.55
BDBM50298802 3CSE-results_50298802.mol2 9.141710
BDBM50298803 3CSE-results_50298803.mol2 7.375527
BDBM50329608 3CSE-results_50329608.mol2 8.837511
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N22 from the 3CSE 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.
Zoom = SHIFT + LEFT MOUSE BUTTON