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Congeneric ligands similar to 3IG
Computationally docked structures of congeneric ligands similar to
BDBM17983
. This Compound is an exact match to PDB HET ID
3IG
in crystal structure
2G1R
, and this crystal structure was used to guide the docking calculations.
Protein
2G1R
Reference
3IG
,
BDBM17983
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17973
2G1R-results_17973.mol2
11.2584
520
BDBM17974
2G1R-results_17974.mol2
11.3332
132;125
BDBM17975
2G1R-results_17975.mol2
11.1925
1040
BDBM17982
2G1R-results_17982.mol2
9.7513
90
BDBM17983
2G1R-results_17983.mol2
12.2350
222;20;147
BDBM17984
2G1R-results_17984.mol2
10.3594
17
BDBM17985
2G1R-results_17985.mol2
10.9952
52
BDBM17986
2G1R-results_17986.mol2
11.3372
245
BDBM17987
2G1R-results_17987.mol2
12.4342
100
BDBM17993
2G1R-results_17993.mol2
8.0399
>40
BDBM17994
2G1R-results_17994.mol2
7.8315
7
BDBM17996
2G1R-results_17996.mol2
13.0612
0.80
BDBM17997
2G1R-results_17997.mol2
9.4564
860
BDBM18001
2G1R-results_18001.mol2
12.9268
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3IG from the 2G1R 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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