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Computationally docked structures of congeneric ligands similar to BDBM50259465. This Compound is an exact match to PDB HET ID A5T in crystal structure 3G70, and this crystal structure was used to guide the docking calculations.
Protein 3G70
Reference A5T, BDBM50259465
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50259435 3G70-results_50259435.mol2 13.0349 699;8
BDBM50259436 3G70-results_50259436.mol2 12.8227 188;1
BDBM50259440 3G70-results_50259440.mol2 12.9605 229;2
BDBM50259441 3G70-results_50259441.mol2 13.6044 60;0.83
BDBM50259442 3G70-results_50259442.mol2 8.3234 257;1
BDBM50259443 3G70-results_50259443.mol2 12.4139 26;0.48
BDBM50259444 3G70-results_50259444.mol2 11.9967 50;0.28
BDBM50259445 3G70-results_50259445.mol2 12.5263 24;0.29
BDBM50259459 3G70-results_50259459.mol2 12.8525 0.55;56
BDBM50259465 3G70-results_50259465.mol2 12.2721 36;0.40
BDBM50259466 3G70-results_50259466.mol2 11.1219 0.80;88
BDBM50311799 3G70-results_50311799.mol2 7.4203 47;0.55
BDBM50311800 3G70-results_50311800.mol2 7.2612 113;1
BDBM50311803 3G70-results_50311803.mol2 10.3611 36;0.40
BDBM50311805 3G70-results_50311805.mol2 10.2604 1;54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A5T from the 3G70 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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