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Congeneric ligands similar to 4IG
Computationally docked structures of congeneric ligands similar to
BDBM17980
. This Compound is an exact match to PDB HET ID
4IG
in crystal structure
2G1S
, and this crystal structure was used to guide the docking calculations.
Protein
2G1S
Reference
4IG
,
BDBM17980
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17977
2G1S-results_17977.mol2
10.9754
220
BDBM17978
2G1S-results_17978.mol2
13.7635
206
BDBM17979
2G1S-results_17979.mol2
8.9089
325
BDBM17980
2G1S-results_17980.mol2
13.9062
95
BDBM17981
2G1S-results_17981.mol2
13.8431
72
BDBM17988
2G1S-results_17988.mol2
5.9504
7
BDBM17991
2G1S-results_17991.mol2
10.9266
66
BDBM17998
2G1S-results_17998.mol2
10.8295
890
BDBM17999
2G1S-results_17999.mol2
11.6960
1080
BDBM18000
2G1S-results_18000.mol2
12.1981
43
BDBM18006
2G1S-results_18006.mol2
7.7329
62
BDBM18008
2G1S-results_18008.mol2
10.3457
41
BDBM50330347
2G1S-results_50330347.mol2
13.5919
7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4IG from the 2G1S 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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