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Congeneric ligands similar to 78A
Computationally docked structures of congeneric ligands similar to
BDBM16502
. This Compound is an exact match to PDB HET ID
78A
in crystal structure
2DCD
, and this crystal structure was used to guide the docking calculations.
Protein
2DCD
Reference
78A
,
BDBM16502
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16499
2DCD-results_16499.mol2
5.1983
23
BDBM16500
2DCD-results_16500.mol2
4.5628
24
BDBM16501
2DCD-results_16501.mol2
4.0245
410
BDBM16502
2DCD-results_16502.mol2
6.6455
29
BDBM16503
2DCD-results_16503.mol2
5.0569
68000
BDBM16504
2DCD-results_16504.mol2
7.8980
9100
BDBM16505
2DCD-results_16505.mol2
7.9134
46000
BDBM16506
2DCD-results_16506.mol2
4.9419
15300
BDBM16508
2DCD-results_16508.mol2
5.9313
120
BDBM16509
2DCD-results_16509.mol2
6.4501
38
BDBM16510
2DCD-results_16510.mol2
5.3434
40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 78A from the 2DCD 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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