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Congeneric ligands similar to E04
Computationally docked structures of congeneric ligands similar to
BDBM17285
. This Compound is an exact match to PDB HET ID
E04
in crystal structure
1ZQ5
, and this crystal structure was used to guide the docking calculations.
Protein
1ZQ5
Reference
E04
,
BDBM17285
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17285
1ZQ5-results_17285.mol2
9.8010
7
3
BDBM17286
1ZQ5-results_17286.mol2
11.3366
10
BDBM17287
1ZQ5-results_17287.mol2
12.1832
13
BDBM50267362
1ZQ5-results_50267362.mol2
7.3430
20
BDBM50267365
1ZQ5-results_50267365.mol2
8.3211
72
BDBM50267366
1ZQ5-results_50267366.mol2
7.2029
49
BDBM50267368
1ZQ5-results_50267368.mol2
8.4221
6
BDBM50267369
1ZQ5-results_50267369.mol2
10.1136
3
BDBM50267380
1ZQ5-results_50267380.mol2
8.3274
16
BDBM50267381
1ZQ5-results_50267381.mol2
9.6019
28
BDBM50267383
1ZQ5-results_50267383.mol2
9.0740
107
BDBM50267384
1ZQ5-results_50267384.mol2
5.0994
66
BDBM50267385
1ZQ5-results_50267385.mol2
7.4181
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E04 from the 1ZQ5 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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