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Congeneric ligands similar to 75V
Computationally docked structures of congeneric ligands similar to
BDBM16499
. This Compound is an exact match to PDB HET ID
75V
in crystal structure
2DCA
, and this crystal structure was used to guide the docking calculations.
Protein
2DCA
Reference
75V
,
BDBM16499
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16497
2DCA-results_16497.mol2
6.1170
24000
BDBM16499
2DCA-results_16499.mol2
7.6559
23
BDBM16500
2DCA-results_16500.mol2
9.7703
24
BDBM16501
2DCA-results_16501.mol2
7.7377
410
BDBM16502
2DCA-results_16502.mol2
7.2309
29
BDBM16503
2DCA-results_16503.mol2
7.9705
68000
BDBM16504
2DCA-results_16504.mol2
8.2356
9100
BDBM16505
2DCA-results_16505.mol2
8.1096
46000
BDBM16506
2DCA-results_16506.mol2
4.5880
15300
BDBM16508
2DCA-results_16508.mol2
6.2938
120
BDBM16509
2DCA-results_16509.mol2
7.2531
38
BDBM16510
2DCA-results_16510.mol2
8.1651
40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 75V from the 2DCA 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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