Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to MIM
Computationally docked structures of congeneric ligands similar to
BDBM50034993
. This Compound is an exact match to PDB HET ID
MIM
in crystal structure
1IYK
, and this crystal structure was used to guide the docking calculations.
Protein
1IYK
Reference
MIM
,
BDBM50034993
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50034993
1IYK-results_50034993.mol2
17.4806
31
BDBM50057678
1IYK-results_50057678.mol2
18.3198
520
BDBM50057680
1IYK-results_50057680.mol2
19.9993
750
BDBM50057682
1IYK-results_50057682.mol2
17.8777
340
BDBM50057684
1IYK-results_50057684.mol2
19.1725
110
BDBM50057686
1IYK-results_50057686.mol2
17.5298
5000
BDBM50057689
1IYK-results_50057689.mol2
19.2754
750
BDBM50057693
1IYK-results_50057693.mol2
16.3176
190
BDBM50057701
1IYK-results_50057701.mol2
13.6593
110000
BDBM50057702
1IYK-results_50057702.mol2
18.4405
43
BDBM50057703
1IYK-results_50057703.mol2
14.2633
>10000
BDBM50057706
1IYK-results_50057706.mol2
7.2309
8200
BDBM50063542
1IYK-results_50063542.mol2
9.7568
20000
BDBM50291976
1IYK-results_50291976.mol2
16.9550
15300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MIM from the 1IYK 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON