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Congeneric ligands similar to 7IG
Computationally docked structures of congeneric ligands similar to
BDBM18036
. This Compound is an exact match to PDB HET ID
7IG
in crystal structure
2G24
, and this crystal structure was used to guide the docking calculations.
Protein
2G24
Reference
7IG
,
BDBM18036
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17968
2G24-results_17968.mol2
11.5624
2700
BDBM17970
2G24-results_17970.mol2
11.5559
235
BDBM17971
2G24-results_17971.mol2
10.2888
325
BDBM17972
2G24-results_17972.mol2
10.7829
310
BDBM18014
2G24-results_18014.mol2
10.0670
27000
BDBM18017
2G24-results_18017.mol2
11.5696
198
BDBM18018
2G24-results_18018.mol2
12.4193
120
BDBM18019
2G24-results_18019.mol2
12.4567
91
BDBM18020
2G24-results_18020.mol2
11.5163
178
BDBM18036
2G24-results_18036.mol2
10.2627
6560;4000;6600
BDBM18037
2G24-results_18037.mol2
11.2693
650;691;512
BDBM18038
2G24-results_18038.mol2
12.6575
58
BDBM18039
2G24-results_18039.mol2
11.0224
173
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7IG from the 2G24 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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