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Congeneric ligands similar to 598
Computationally docked structures of congeneric ligands similar to
BDBM14239
. This Compound is an exact match to PDB HET ID
598
in crystal structure
2B07
, and this crystal structure was used to guide the docking calculations.
Protein
2B07
Reference
598
,
BDBM14239
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14217
2B07-results_14217.mol2
9.2003
280000
BDBM14230
2B07-results_14230.mol2
10.5439
9200;4100
BDBM14231
2B07-results_14231.mol2
10.1790
10000
BDBM14232
2B07-results_14232.mol2
10.5172
3500
BDBM14233
2B07-results_14233.mol2
12.6783
920
BDBM14234
2B07-results_14234.mol2
12.4134
680
BDBM14235
2B07-results_14235.mol2
11.7635
1700
BDBM14236
2B07-results_14236.mol2
13.0147
740
BDBM14237
2B07-results_14237.mol2
12.6116
2400
BDBM14238
2B07-results_14238.mol2
12.4883
1600
BDBM14239
2B07-results_14239.mol2
12.7005
370
BDBM50219576
2B07-results_50219576.mol2
10.6088
10
BDBM50219589
2B07-results_50219589.mol2
11.8592
8
BDBM50219599
2B07-results_50219599.mol2
11.4970
0.68
BDBM50219602
2B07-results_50219602.mol2
11.8229
2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 598 from the 2B07 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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