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Congeneric ligands similar to U2P
Computationally docked structures of congeneric ligands similar to
BDBM50292723
. This Compound is an exact match to PDB HET ID
U2P
in crystal structure
1O0M
, and this crystal structure was used to guide the docking calculations.
Protein
1O0M
Reference
U2P
,
BDBM50292723
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50118239
1O0M-results_50118239.mol2
6.0870
647000
BDBM50233301
1O0M-results_50233301.mol2
1.9942
103000;20100
BDBM50292715
1O0M-results_50292715.mol2
5.6912
77000
BDBM50292717
1O0M-results_50292717.mol2
3.4414
396000
BDBM50292718
1O0M-results_50292718.mol2
4.0312
203000
BDBM50292719
1O0M-results_50292719.mol2
4.3528
172000
BDBM50292720
1O0M-results_50292720.mol2
4.4456
179000
BDBM50292722
1O0M-results_50292722.mol2
4.1952
82000;78500
BDBM50292723
1O0M-results_50292723.mol2
6.7166
7100;11600
BDBM50292724
1O0M-results_50292724.mol2
4.6678
6000
BDBM50331792
1O0M-results_50331792.mol2
3.0823
193000
BDBM50342006
1O0M-results_50342006.mol2
6.2588
61000;75000
BDBM50342010
1O0M-results_50342010.mol2
7.3806
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2P from the 1O0M 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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