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Congeneric ligands similar to C85
Computationally docked structures of congeneric ligands similar to
BDBM17141
. This Compound is an exact match to PDB HET ID
C85
in crystal structure
2UZD
, and this crystal structure was used to guide the docking calculations.
Protein
2UZD
Reference
C85
,
BDBM17141
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17141
2UZD-results_17141.mol2
4.9687
180
BDBM17142
2UZD-results_17142.mol2
3.7110
19000
BDBM17143
2UZD-results_17143.mol2
4.8055
47000
BDBM17145
2UZD-results_17145.mol2
8.1527
570
BDBM17146
2UZD-results_17146.mol2
6.1596
2900
BDBM17147
2UZD-results_17147.mol2
6.1419
150000
BDBM17149
2UZD-results_17149.mol2
6.1294
610
BDBM17151
2UZD-results_17151.mol2
4.6703
30
BDBM17152
2UZD-results_17152.mol2
6.1646
27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C85 from the 2UZD 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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