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Congeneric ligands similar to 72X
Computationally docked structures of congeneric ligands similar to
BDBM29949
. This Compound is an exact match to PDB HET ID
72X
in crystal structure
3GW5
, and this crystal structure was used to guide the docking calculations.
Protein
3GW5
Reference
72X
,
BDBM29949
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM29940
3GW5-results_29940.mol2
14.1974
21;315
BDBM29949
3GW5-results_29949.mol2
14.6525
0.47;13;0.50
BDBM29954
3GW5-results_29954.mol2
14.8900
6
BDBM29955
3GW5-results_29955.mol2
14.5632
46
BDBM29957
3GW5-results_29957.mol2
14.8885
0.10;9;0.73
BDBM29959
3GW5-results_29959.mol2
14.9039
0.90
BDBM50305441
3GW5-results_50305441.mol2
14.5718
1;16
BDBM50305442
3GW5-results_50305442.mol2
14.0880
2;21
BDBM50305443
3GW5-results_50305443.mol2
14.3883
57
BDBM50305444
3GW5-results_50305444.mol2
14.4807
17;79
BDBM50305446
3GW5-results_50305446.mol2
15.3043
31;200
BDBM50305447
3GW5-results_50305447.mol2
12.9711
46;141
BDBM50305450
3GW5-results_50305450.mol2
12.3919
0.18;4
BDBM50382335
3GW5-results_50382335.mol2
13.7730
69;0.27;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 72X from the 3GW5 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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