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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 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 8.5005 970
BDBM5533 4EOR-results_5533.mol2 8.4847 6800
BDBM5537 4EOR-results_5537.mol2 8.6870 1800
BDBM5538 4EOR-results_5538.mol2 9.2144 1700
BDBM5541 4EOR-results_5541.mol2 8.4234 69
BDBM5542 4EOR-results_5542.mol2 9.1366 650
BDBM5544 4EOR-results_5544.mol2 9.5459 5;8
BDBM5545 4EOR-results_5545.mol2 10.7024 7
BDBM5546 4EOR-results_5546.mol2 10.8337 56
BDBM5547 4EOR-results_5547.mol2 10.0406 63
BDBM5548 4EOR-results_5548.mol2 10.4835 100
BDBM5549 4EOR-results_5549.mol2 9.9184 70
BDBM5550 4EOR-results_5550.mol2 9.4257 210
*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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