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Congeneric ligands similar to C95
Computationally docked structures of congeneric ligands similar to
BDBM17143
. This Compound is an exact match to PDB HET ID
C95
in crystal structure
2UZE
, and this crystal structure was used to guide the docking calculations.
Protein
2UZE
Reference
C95
,
BDBM17143
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17141
2UZE-results_17141.mol2
6.3394
180
BDBM17142
2UZE-results_17142.mol2
4.3868
19000
BDBM17143
2UZE-results_17143.mol2
6.6908
47000
BDBM17144
2UZE-results_17144.mol2
6.7753
120
BDBM17145
2UZE-results_17145.mol2
7.1237
570
BDBM17147
2UZE-results_17147.mol2
6.8953
150000
BDBM17148
2UZE-results_17148.mol2
6.1588
9300
BDBM17149
2UZE-results_17149.mol2
5.4752
610
BDBM17150
2UZE-results_17150.mol2
5.7389
570
BDBM17151
2UZE-results_17151.mol2
5.0477
30
BDBM17152
2UZE-results_17152.mol2
6.1070
27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C95 from the 2UZE 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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