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Congeneric ligands similar to C96
Computationally docked structures of congeneric ligands similar to
BDBM17151
. This Compound is an exact match to PDB HET ID
C96
in crystal structure
2UZN
, and this crystal structure was used to guide the docking calculations.
Protein
2UZN
Reference
C96
,
BDBM17151
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17141
2UZN-results_17141.mol2
6.0391
180
BDBM17142
2UZN-results_17142.mol2
4.2833
19000
BDBM17143
2UZN-results_17143.mol2
5.8380
47000
BDBM17144
2UZN-results_17144.mol2
6.3987
120
BDBM17145
2UZN-results_17145.mol2
7.9921
570
BDBM17146
2UZN-results_17146.mol2
7.1381
2900
BDBM17147
2UZN-results_17147.mol2
7.1593
150000
BDBM17148
2UZN-results_17148.mol2
4.8420
9300
BDBM17149
2UZN-results_17149.mol2
6.1550
610
BDBM17150
2UZN-results_17150.mol2
5.4632
570
BDBM17151
2UZN-results_17151.mol2
4.4697
30
BDBM17152
2UZN-results_17152.mol2
4.3762
27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C96 from the 2UZN 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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