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Computationally docked structures of congeneric ligands similar to BDBM36516. This Compound is an exact match to PDB HET ID 746 in crystal structure 3OCS, and this crystal structure was used to guide the docking calculations.
Protein 3OCS
Reference 746, BDBM36516
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36516 3OCS-results_36516.mol2 10.3323 2;8;81;0.61
BDBM36517 3OCS-results_36517.mol2 5.7668 5441
BDBM36518 3OCS-results_36518.mol2 7.3505 2687
BDBM36519 3OCS-results_36519.mol2 9.7506 9058
BDBM36520 3OCS-results_36520.mol2 10.0752 3142
BDBM36521 3OCS-results_36521.mol2 10.2376 650;130
BDBM50341519 3OCS-results_50341519.mol2 5.6093 >1000
BDBM50388182 3OCS-results_50388182.mol2 9.3501 400
BDBM50388183 3OCS-results_50388183.mol2 9.9719 6;14;2
BDBM50388184 3OCS-results_50388184.mol2 9.0112 13
BDBM50388187 3OCS-results_50388187.mol2 9.1637 144
BDBM50388188 3OCS-results_50388188.mol2 9.4296 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 746 from the 3OCS 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.