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Congeneric ligands similar to TUO
Computationally docked structures of congeneric ligands similar to
BDBM25904
. This Compound is an exact match to PDB HET ID
TUO
in crystal structure
3B4F
, and this crystal structure was used to guide the docking calculations.
Protein
3B4F
Reference
TUO
,
BDBM25904
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM25904
3B4F-results_25904.mol2
5.4159
7
BDBM25906
3B4F-results_25906.mol2
6.5897
48
BDBM25907
3B4F-results_25907.mol2
5.6199
61
BDBM25908
3B4F-results_25908.mol2
4.7868
36
BDBM25909
3B4F-results_25909.mol2
4.6917
9
BDBM25910
3B4F-results_25910.mol2
5.8108
16
BDBM25911
3B4F-results_25911.mol2
5.0684
39
BDBM25912
3B4F-results_25912.mol2
5.2809
9
BDBM25913
3B4F-results_25913.mol2
4.9117
12
BDBM25914
3B4F-results_25914.mol2
5.0591
49
BDBM25915
3B4F-results_25915.mol2
4.5633
54
BDBM25916
3B4F-results_25916.mol2
4.7339
41
BDBM25917
3B4F-results_25917.mol2
6.9758
7
BDBM50258792
3B4F-results_50258792.mol2
5.8268
31
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TUO from the 3B4F 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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