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Congeneric ligands similar to 7PY
Computationally docked structures of congeneric ligands similar to
BDBM50182010
. This Compound is an exact match to PDB HET ID
7PY
in crystal structure
2ETM
, and this crystal structure was used to guide the docking calculations.
Protein
2ETM
Reference
7PY
,
BDBM50182010
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50181966
2ETM-results_50181966.mol2
7.6429
2000
BDBM50181971
2ETM-results_50181971.mol2
6.8806
>10000
BDBM50181982
2ETM-results_50181982.mol2
7.2168
600
BDBM50181983
2ETM-results_50181983.mol2
7.7317
200
BDBM50181985
2ETM-results_50181985.mol2
8.3639
>10000
BDBM50181990
2ETM-results_50181990.mol2
8.2043
9000
BDBM50181996
2ETM-results_50181996.mol2
6.4862
>10000
BDBM50182001
2ETM-results_50182001.mol2
6.2762
>10000
BDBM50182010
2ETM-results_50182010.mol2
7.7448
200;212
BDBM50182015
2ETM-results_50182015.mol2
7.4059
700
BDBM50182018
2ETM-results_50182018.mol2
7.3314
800
BDBM50183977
2ETM-results_50183977.mol2
8.7051
507
BDBM50184009
2ETM-results_50184009.mol2
8.1222
7550
BDBM50184032
2ETM-results_50184032.mol2
7.8328
>10000
BDBM50184049
2ETM-results_50184049.mol2
10.1022
4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7PY from the 2ETM 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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