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Congeneric ligands similar to IZD
Computationally docked structures of congeneric ligands similar to
BDBM13465
. This Compound is an exact match to PDB HET ID
IZD
in crystal structure
2CM7
, and this crystal structure was used to guide the docking calculations.
Protein
2CM7
Reference
IZD
,
BDBM13465
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13465
2CM7-results_13465.mol2
13.7095
190;>100000;240;179887
BDBM13488
2CM7-results_13488.mol2
8.9989
2600
BDBM13489
2CM7-results_13489.mol2
8.9346
300
BDBM13491
2CM7-results_13491.mol2
8.8216
3200
BDBM13492
2CM7-results_13492.mol2
10.1481
600
BDBM13807
2CM7-results_13807.mol2
9.9776
210;660693
BDBM13808
2CM7-results_13808.mol2
9.6823
185;149968
BDBM13809
2CM7-results_13809.mol2
14.6920
65
BDBM13811
2CM7-results_13811.mol2
13.2736
3000;2999163
BDBM13812
2CM7-results_13812.mol2
10.3984
16000;15995580
BDBM14268
2CM7-results_14268.mol2
13.9702
35
BDBM50189674
2CM7-results_50189674.mol2
11.5369
940
BDBM50228011
2CM7-results_50228011.mol2
8.6301
5030
BDBM50341990
2CM7-results_50341990.mol2
14.6701
40;39994
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZD from the 2CM7 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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