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Congeneric ligands similar to WZC
Computationally docked structures of congeneric ligands similar to
BDBM50200940
. This Compound is an exact match to PDB HET ID
WZC
in crystal structure
2X7S
, and this crystal structure was used to guide the docking calculations.
Protein
2X7S
Reference
WZC
,
BDBM50200940
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13424
2X7S-results_13424.mol2
1.2606
376
BDBM13425
2X7S-results_13425.mol2
4.4841
526
BDBM13426
2X7S-results_13426.mol2
4.1092
379
BDBM13428
2X7S-results_13428.mol2
4.3351
290
BDBM50134329
2X7S-results_50134329.mol2
3.1595
42;23;9;10;56
BDBM50159804
2X7S-results_50159804.mol2
3.9493
5
BDBM50171450
2X7S-results_50171450.mol2
4.1070
376
BDBM50200936
2X7S-results_50200936.mol2
4.4218
3750
BDBM50200940
2X7S-results_50200940.mol2
4.7813
10330
526
BDBM50216277
2X7S-results_50216277.mol2
5.0972
11700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WZC from the 2X7S 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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