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Congeneric ligands similar to L0E
Computationally docked structures of congeneric ligands similar to
BDBM27081
. This Compound is an exact match to PDB HET ID
L0E
in crystal structure
2W1E
, and this crystal structure was used to guide the docking calculations.
Protein
2W1E
Reference
L0E
,
BDBM27081
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24712
2W1E-results_24712.mol2
2.8471
69
BDBM27077
2W1E-results_27077.mol2
2.4998
70
BDBM27078
2W1E-results_27078.mol2
3.0975
6
BDBM27079
2W1E-results_27079.mol2
5.4952
4
BDBM27080
2W1E-results_27080.mol2
5.2717
10
BDBM27081
2W1E-results_27081.mol2
5.5040
12
BDBM27082
2W1E-results_27082.mol2
5.4630
3
BDBM27083
2W1E-results_27083.mol2
5.3324
2
BDBM27084
2W1E-results_27084.mol2
5.3208
6
BDBM27085
2W1E-results_27085.mol2
5.7126
13
BDBM27086
2W1E-results_27086.mol2
5.1317
26
BDBM27087
2W1E-results_27087.mol2
5.5420
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L0E from the 2W1E 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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