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Congeneric ligands similar to A26
Computationally docked structures of congeneric ligands similar to
BDBM14712
. This Compound is an exact match to PDB HET ID
A26
in crystal structure
1TV5
, and this crystal structure was used to guide the docking calculations.
Protein
1TV5
Reference
A26
,
BDBM14712
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14712
1TV5-results_14712.mol2
8.3868
11390
BDBM29024
1TV5-results_29024.mol2
6.5877
11000
BDBM29025
1TV5-results_29025.mol2
3.4909
3000
BDBM29026
1TV5-results_29026.mol2
2.6872
26000
BDBM29027
1TV5-results_29027.mol2
2.3867
480
BDBM29028
1TV5-results_29028.mol2
1.5741
730
BDBM29030
1TV5-results_29030.mol2
1.7485
1200
BDBM29032
1TV5-results_29032.mol2
3.6111
5800
BDBM29033
1TV5-results_29033.mol2
1.9918
6800
BDBM29034
1TV5-results_29034.mol2
3.0114
20500
BDBM29035
1TV5-results_29035.mol2
0.7636
28000
BDBM29036
1TV5-results_29036.mol2
1.7747
3200
BDBM29037
1TV5-results_29037.mol2
2.9715
5600
BDBM29038
1TV5-results_29038.mol2
4.9201
6000
BDBM29039
1TV5-results_29039.mol2
3.0227
21500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A26 from the 1TV5 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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