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Congeneric ligands similar to U3P
Computationally docked structures of congeneric ligands similar to
BDBM50292722
. This Compound is an exact match to PDB HET ID
U3P
in crystal structure
1O0N
, and this crystal structure was used to guide the docking calculations.
Protein
1O0N
Reference
U3P
,
BDBM50292722
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
1O0N-results_50118239.mol2
4.5079
647000
BDBM50292715
1O0N-results_50292715.mol2
6.9238
77000
BDBM50292718
1O0N-results_50292718.mol2
5.4042
203000
BDBM50292719
1O0N-results_50292719.mol2
5.6382
172000
BDBM50292720
1O0N-results_50292720.mol2
5.9301
179000
BDBM50292721
1O0N-results_50292721.mol2
10.3487
41
BDBM50292722
1O0N-results_50292722.mol2
5.8190
82000;78500
BDBM50292723
1O0N-results_50292723.mol2
5.4284
7100;11600
BDBM50292724
1O0N-results_50292724.mol2
5.5121
6000
BDBM50310540
1O0N-results_50310540.mol2
2.8388
844200
BDBM50331792
1O0N-results_50331792.mol2
4.2058
193000
BDBM50342006
1O0N-results_50342006.mol2
5.8094
61000;75000
BDBM50342010
1O0N-results_50342010.mol2
9.4494
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U3P from the 1O0N 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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