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Computationally docked structures of congeneric ligands similar to BDBM50316302. This Compound is an exact match to PDB HET ID MGP in crystal structure 1L8B, and this crystal structure was used to guide the docking calculations.
Protein 1L8B
Reference MGP, BDBM50316302
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50294220 1L8B-results_50294220.mol2 9.5816 8300;>20000
BDBM50294221 1L8B-results_50294221.mol2 8.6999 4100;121001100;3800;1200;2100
BDBM50294222 1L8B-results_50294222.mol2 6.5704 4500;8000;4390
BDBM50316302 1L8B-results_50316302.mol2 7.7170 10
BDBM50316303 1L8B-results_50316303.mol2 9.2722 45
BDBM50316304 1L8B-results_50316304.mol2 8.2629 390007500
BDBM50316305 1L8B-results_50316305.mol2 9.1651 268001320;790
BDBM50316307 1L8B-results_50316307.mol2 9.6535 498001990
BDBM50316315 1L8B-results_50316315.mol2 9.3650 8220;7510
BDBM50316316 1L8B-results_50316316.mol2 9.9682 9050
BDBM50316318 1L8B-results_50316318.mol2 9.8528 15800
BDBM50316320 1L8B-results_50316320.mol2 8.7111 69100
BDBM50386763 1L8B-results_50386763.mol2 11.1223 21100
BDBM50386765 1L8B-results_50386765.mol2 10.0709 48300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MGP from the 1L8B 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.