Computationally docked structures of congeneric ligands similar to BDBM5544. This Compound is an exact match to PDB HET ID 4SP in crystal structure 4EOR, and this crystal structure was used to guide the docking calculations.
Protein 4EOR
Reference 4SP, BDBM5544
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 4EOR-results_5530.mol2 8.5005970
BDBM5533 4EOR-results_5533.mol2 8.48476800
BDBM5537 4EOR-results_5537.mol2 8.68701800
BDBM5538 4EOR-results_5538.mol2 9.21441700
BDBM5541 4EOR-results_5541.mol2 8.423469
BDBM5542 4EOR-results_5542.mol2 9.1366650
BDBM5544 4EOR-results_5544.mol2 9.54595;8
BDBM5545 4EOR-results_5545.mol2 10.70247
BDBM5546 4EOR-results_5546.mol2 10.833756
BDBM5547 4EOR-results_5547.mol2 10.040663
BDBM5548 4EOR-results_5548.mol2 10.4835100
BDBM5549 4EOR-results_5549.mol2 9.918470
BDBM5550 4EOR-results_5550.mol2 9.4257210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4SP from the 4EOR 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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