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Congeneric ligands similar to 4SP
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
Display
Compound
Structure File
Surflex 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
.
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