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Congeneric ligands similar to VIA
Computationally docked structures of congeneric ligands similar to
BDBM50117919
. This Compound is an exact match to PDB HET ID
VIA
in crystal structure
2H42
, and this crystal structure was used to guide the docking calculations.
Protein
2H42
Reference
VIA
,
BDBM50117919
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14390
2H42-results_14390.mol2
10.9354
5;3;1
BDBM50261154
2H42-results_50261154.mol2
10.0255
200
BDBM50261156
2H42-results_50261156.mol2
9.4809
500
BDBM50261158
2H42-results_50261158.mol2
7.8688
310
BDBM50261574
2H42-results_50261574.mol2
12.0001
150
BDBM50261602
2H42-results_50261602.mol2
11.1085
60
BDBM50261603
2H42-results_50261603.mol2
10.9196
70
BDBM50261647
2H42-results_50261647.mol2
10.8892
100
BDBM50261648
2H42-results_50261648.mol2
10.8808
140
BDBM50261650
2H42-results_50261650.mol2
11.5179
370
BDBM50261652
2H42-results_50261652.mol2
11.3120
70
BDBM50287543
2H42-results_50287543.mol2
9.7318
6
BDBM50287550
2H42-results_50287550.mol2
10.3154
19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VIA from the 2H42 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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