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Congeneric ligands similar to KWZ
Computationally docked structures of congeneric ligands similar to
BDBM50313476
. This Compound is an exact match to PDB HET ID
KWZ
in crystal structure
3KWZ
, and this crystal structure was used to guide the docking calculations.
Protein
3KWZ
Reference
KWZ
,
BDBM50313476
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50313461
3KWZ-results_50313461.mol2
0.4212
33
BDBM50313476
3KWZ-results_50313476.mol2
0.3033
4
BDBM50313477
3KWZ-results_50313477.mol2
0.6917
4
BDBM50313478
3KWZ-results_50313478.mol2
1.1309
10
BDBM50328883
3KWZ-results_50328883.mol2
0.6420
389
BDBM50328886
3KWZ-results_50328886.mol2
0.4826
10
BDBM50328888
3KWZ-results_50328888.mol2
0.2889
10
BDBM50328892
3KWZ-results_50328892.mol2
0.7821
11
BDBM50328893
3KWZ-results_50328893.mol2
1.8488
8
BDBM50328894
3KWZ-results_50328894.mol2
1.4875
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KWZ from the 3KWZ 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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