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Congeneric ligands similar to K51
Computationally docked structures of congeneric ligands similar to
BDBM50264942
. This Compound is an exact match to PDB HET ID
K51
in crystal structure
2PMN
, and this crystal structure was used to guide the docking calculations.
Protein
2PMN
Reference
K51
,
BDBM50264942
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50264906
2PMN-results_50264906.mol2
7.5928
580;579
BDBM50264942
2PMN-results_50264942.mol2
8.5161
280
BDBM50264943
2PMN-results_50264943.mol2
9.0583
770;769
BDBM50264944
2PMN-results_50264944.mol2
8.9771
7400;7396
BDBM50264945
2PMN-results_50264945.mol2
8.1209
25000;25003
BDBM50264946
2PMN-results_50264946.mol2
8.0412
34000;33963
BDBM50264947
2PMN-results_50264947.mol2
8.0910
104000;103992
BDBM50264982
2PMN-results_50264982.mol2
9.5420
111000;110917
BDBM50265025
2PMN-results_50265025.mol2
7.6330
440
BDBM50265026
2PMN-results_50265026.mol2
8.0485
1000
BDBM50265027
2PMN-results_50265027.mol2
7.2844
1000
BDBM50265060
2PMN-results_50265060.mol2
7.8540
820
BDBM50265063
2PMN-results_50265063.mol2
7.8810
220
BDBM50265064
2PMN-results_50265064.mol2
7.2323
340
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of K51 from the 2PMN 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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