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Congeneric ligands similar to 77B
Computationally docked structures of congeneric ligands similar to
BDBM16505
. This Compound is an exact match to PDB HET ID
77B
in crystal structure
2DCC
, and this crystal structure was used to guide the docking calculations.
Protein
2DCC
Reference
77B
,
BDBM16505
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16499
2DCC-results_16499.mol2
3.5934
23
BDBM16500
2DCC-results_16500.mol2
5.6237
24
BDBM16501
2DCC-results_16501.mol2
3.6890
410
BDBM16502
2DCC-results_16502.mol2
5.6297
29
BDBM16504
2DCC-results_16504.mol2
6.2681
9100
BDBM16505
2DCC-results_16505.mol2
7.0043
46000
BDBM16506
2DCC-results_16506.mol2
3.3730
15300
BDBM16508
2DCC-results_16508.mol2
5.1547
120
BDBM16509
2DCC-results_16509.mol2
4.6000
38
BDBM16510
2DCC-results_16510.mol2
0.8619
40
BDBM50042427
2DCC-results_50042427.mol2
5.4504
1300
BDBM50042430
2DCC-results_50042430.mol2
5.9488
31000
BDBM50042438
2DCC-results_50042438.mol2
4.8411
>400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 77B from the 2DCC 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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