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Congeneric ligands similar to BFQ
Computationally docked structures of congeneric ligands similar to
BDBM50165988
. This Compound is an exact match to PDB HET ID
BFQ
in crystal structure
2F94
, and this crystal structure was used to guide the docking calculations.
Protein
2F94
Reference
BFQ
,
BDBM50165988
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12577
2F94-results_12577.mol2
10.3646
480;20;25;1052;479
BDBM25265
2F94-results_25265.mol2
10.3495
4540;8450
BDBM25269
2F94-results_25269.mol2
10.4686
2400;2344
BDBM25285
2F94-results_25285.mol2
11.1391
7800;7762
BDBM25290
2F94-results_25290.mol2
10.4151
490;1
BDBM25298
2F94-results_25298.mol2
8.9783
5900;2370;1940;5888
BDBM50097889
2F94-results_50097889.mol2
8.1628
3120;1940
BDBM50098380
2F94-results_50098380.mol2
8.9251
4400;1079;299;4365
BDBM50098383
2F94-results_50098383.mol2
9.8390
4600;388;2427;4571
BDBM50117257
2F94-results_50117257.mol2
10.3003
500;3;490
BDBM50135822
2F94-results_50135822.mol2
11.7817
6500;6457
BDBM50135831
2F94-results_50135831.mol2
10.3866
450;3;447
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BFQ from the 2F94 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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