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Computationally docked structures of congeneric ligands similar to BDBM16419. This Compound is an exact match to PDB HET ID PAC in crystal structure 2ISF, and this crystal structure was used to guide the docking calculations.
Protein 2ISF
Reference PAC, BDBM16419
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16419 2ISF-results_16419.mol2 4.4573 360000
BDBM16422 2ISF-results_16422.mol2 4.3335 100000
BDBM16423 2ISF-results_16423.mol2 4.7506 62000
BDBM16424 2ISF-results_16424.mol2 4.5805 42000
BDBM16425 2ISF-results_16425.mol2 4.4919 11000
BDBM16426 2ISF-results_16426.mol2 4.2941 32000
BDBM16427 2ISF-results_16427.mol2 4.3713 170000
BDBM16428 2ISF-results_16428.mol2 3.8312 12000
BDBM16429 2ISF-results_16429.mol2 1.8238 1000
BDBM16431 2ISF-results_16431.mol2 4.9493 94000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PAC from the 2ISF 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.