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Congeneric ligands similar to 61E
Computationally docked structures of congeneric ligands similar to
BDBM50232232
. This Compound is an exact match to PDB HET ID
61E
in crystal structure
3BIZ
, and this crystal structure was used to guide the docking calculations.
Protein
3BIZ
Reference
61E
,
BDBM50232232
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50192367
3BIZ-results_50192367.mol2
11.0108
50
BDBM50192387
3BIZ-results_50192387.mol2
11.2452
53
BDBM50232227
3BIZ-results_50232227.mol2
14.3973
15
BDBM50232230
3BIZ-results_50232230.mol2
13.5188
57
BDBM50232232
3BIZ-results_50232232.mol2
12.7692
58
BDBM50279518
3BIZ-results_50279518.mol2
11.7732
36
BDBM50279689
3BIZ-results_50279689.mol2
12.2978
75
BDBM50279709
3BIZ-results_50279709.mol2
12.8963
24
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 61E from the 3BIZ 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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