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Computationally docked structures of congeneric ligands similar to BDBM50330427. This Compound is an exact match to PDB HET ID 5P3 in crystal structure 3NTY, and this crystal structure was used to guide the docking calculations.
Protein 3NTY
Reference 5P3, BDBM50330427
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26269 3NTY-results_26269.mol2 5.8318 66
BDBM50219490 3NTY-results_50219490.mol2 8.8977 4460
BDBM50240769 3NTY-results_50240769.mol2 7.7240 140
BDBM50330424 3NTY-results_50330424.mol2 2.8611 29
BDBM50330426 3NTY-results_50330426.mol2 8.4486 1300
BDBM50330427 3NTY-results_50330427.mol2 8.7511 0.86100
BDBM50330428 3NTY-results_50330428.mol2 10.1181 1
BDBM50330429 3NTY-results_50330429.mol2 6.7393 3
BDBM50330430 3NTY-results_50330430.mol2 4.4364 340
BDBM50330431 3NTY-results_50330431.mol2 3.3352 2
BDBM50330432 3NTY-results_50330432.mol2 1.2315 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5P3 from the 3NTY 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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