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Congeneric ligands similar to E02
Computationally docked structures of congeneric ligands similar to
BDBM50329832
. This Compound is an exact match to PDB HET ID
E02
in crystal structure
3M98
, and this crystal structure was used to guide the docking calculations.
Protein
3M98
Reference
E02
,
BDBM50329832
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50326115
3M98-results_50326115.mol2
2.5221
112
BDBM50329822
3M98-results_50329822.mol2
5.6064
3
BDBM50329823
3M98-results_50329823.mol2
5.6642
556;600;4
BDBM50329824
3M98-results_50329824.mol2
5.0625
833;800
BDBM50329825
3M98-results_50329825.mol2
6.3412
454;500
BDBM50329826
3M98-results_50329826.mol2
5.5147
667;700
BDBM50329828
3M98-results_50329828.mol2
6.0001
4200
BDBM50329829
3M98-results_50329829.mol2
5.3056
1000
BDBM50329832
3M98-results_50329832.mol2
6.0648
5;11;1560
BDBM50329833
3M98-results_50329833.mol2
7.6211
100
BDBM50329835
3M98-results_50329835.mol2
6.7924
60
BDBM50380153
3M98-results_50380153.mol2
7.6463
150;220;222
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E02 from the 3M98 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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