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Computationally docked structures of congeneric ligands similar to BDBM50305441. This Compound is an exact match to PDB HET ID 22X in crystal structure 3KM4, and this crystal structure was used to guide the docking calculations.
Protein 3KM4
Reference 22X, BDBM50305441
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29940 3KM4-results_29940.mol2 13.4747 21;315
BDBM29949 3KM4-results_29949.mol2 13.3109 0.47;13;0.50
BDBM29954 3KM4-results_29954.mol2 13.7501 6
BDBM29955 3KM4-results_29955.mol2 14.1393 46
BDBM29959 3KM4-results_29959.mol2 13.3147 0.90
BDBM50305441 3KM4-results_50305441.mol2 13.9172 1;16
BDBM50305442 3KM4-results_50305442.mol2 14.3476 2;21
BDBM50305443 3KM4-results_50305443.mol2 15.1310 57
BDBM50305444 3KM4-results_50305444.mol2 16.1283 17;79
BDBM50305446 3KM4-results_50305446.mol2 13.1616 31;200
BDBM50305447 3KM4-results_50305447.mol2 13.3615 46;141
BDBM50305448 3KM4-results_50305448.mol2 12.8903 2260
BDBM50305449 3KM4-results_50305449.mol2 14.1303 46;297
BDBM50305450 3KM4-results_50305450.mol2 12.6998 0.18;4
BDBM50305451 3KM4-results_50305451.mol2 12.9449 14;170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 22X from the 3KM4 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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