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Computationally docked structures of congeneric ligands similar to BDBM12015. This Compound is an exact match to PDB HET ID INV in crystal structure 1I9L, and this crystal structure was used to guide the docking calculations.
Protein 1I9L
Reference INV, BDBM12015
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9L-results_12013.mol2 5.0546 6
BDBM12014 1I9L-results_12014.mol2 4.9075 2
BDBM12015 1I9L-results_12015.mol2 4.3170 3
BDBM12016 1I9L-results_12016.mol2 4.3725 2
BDBM12017 1I9L-results_12017.mol2 4.6365 3
BDBM12018 1I9L-results_12018.mol2 4.3807 2
BDBM12019 1I9L-results_12019.mol2 4.4654 4
BDBM12020 1I9L-results_12020.mol2 4.3842 4
BDBM12021 1I9L-results_12021.mol2 4.3217 4
BDBM12022 1I9L-results_12022.mol2 3.9576 4
BDBM12023 1I9L-results_12023.mol2 4.2771 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INV from the 1I9L 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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