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Computationally docked structures of congeneric ligands similar to BDBM5544. This Compound is an exact match to PDB HET ID 4SP in crystal structure 1H1S, and this crystal structure was used to guide the docking calculations.
Protein 1H1S
Reference 4SP, BDBM5544
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 1H1S-results_5530.mol2 8.5410 970
BDBM5533 1H1S-results_5533.mol2 8.5867 6800
BDBM5537 1H1S-results_5537.mol2 9.0137 1800
BDBM5538 1H1S-results_5538.mol2 8.6868 1700
BDBM5541 1H1S-results_5541.mol2 8.5260 69
BDBM5542 1H1S-results_5542.mol2 8.9722 650
BDBM5544 1H1S-results_5544.mol2 9.7316 5;8
BDBM5545 1H1S-results_5545.mol2 10.9395 7
BDBM5546 1H1S-results_5546.mol2 11.0835 56
BDBM5547 1H1S-results_5547.mol2 10.8841 63
BDBM5548 1H1S-results_5548.mol2 10.0586 100
BDBM5549 1H1S-results_5549.mol2 10.8119 70
BDBM5550 1H1S-results_5550.mol2 9.7791 210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4SP from the 1H1S 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.