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 8.5410970
BDBM5533 1H1S-results_5533.mol2 8.58676800
BDBM5537 1H1S-results_5537.mol2 9.01371800
BDBM5538 1H1S-results_5538.mol2 8.68681700
BDBM5541 1H1S-results_5541.mol2 8.526069
BDBM5542 1H1S-results_5542.mol2 8.9722650
BDBM5544 1H1S-results_5544.mol2 9.73165;8
BDBM5545 1H1S-results_5545.mol2 10.93957
BDBM5546 1H1S-results_5546.mol2 11.083556
BDBM5547 1H1S-results_5547.mol2 10.884163
BDBM5548 1H1S-results_5548.mol2 10.0586100
BDBM5549 1H1S-results_5549.mol2 10.811970
BDBM5550 1H1S-results_5550.mol2 9.7791210
*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.
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