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Congeneric ligands similar to 2IG
Computationally docked structures of congeneric ligands similar to
BDBM18039
. This Compound is an exact match to PDB HET ID
2IG
in crystal structure
2G1O
, and this crystal structure was used to guide the docking calculations.
Protein
2G1O
Reference
2IG
,
BDBM18039
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17968
2G1O-results_17968.mol2
9.5089
2700
BDBM17970
2G1O-results_17970.mol2
10.3222
235
BDBM17971
2G1O-results_17971.mol2
10.0933
325
BDBM17972
2G1O-results_17972.mol2
10.6709
310
BDBM18017
2G1O-results_18017.mol2
9.9628
198
BDBM18018
2G1O-results_18018.mol2
11.3088
120
BDBM18019
2G1O-results_18019.mol2
10.9382
91
BDBM18036
2G1O-results_18036.mol2
8.8165
6560;4000;6600
BDBM18037
2G1O-results_18037.mol2
9.7660
650;691;512
BDBM18038
2G1O-results_18038.mol2
9.9012
58
BDBM18039
2G1O-results_18039.mol2
11.8520
173
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2IG from the 2G1O 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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