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Congeneric ligands similar to 7HK
Computationally docked structures of congeneric ligands similar to
BDBM91849
. This Compound is an exact match to PDB HET ID
7HK
in crystal structure
4FTU
, and this crystal structure was used to guide the docking calculations.
Protein
4FTU
Reference
7HK
,
BDBM91849
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91828
4FTU-results_91828.mol2
7.8325
79
76
BDBM91848
4FTU-results_91848.mol2
7.2181
10000
BDBM91849
4FTU-results_91849.mol2
9.4867
10
12
BDBM91851
4FTU-results_91851.mol2
8.8478
9
BDBM91853
4FTU-results_91853.mol2
8.0412
10000
BDBM91855
4FTU-results_91855.mol2
5.8861
7810
BDBM91860
4FTU-results_91860.mol2
5.9170
2440
BDBM91899
4FTU-results_91899.mol2
4.3887
106
BDBM91925
4FTU-results_91925.mol2
6.0741
10000
BDBM91929
4FTU-results_91929.mol2
7.1582
192
BDBM91932
4FTU-results_91932.mol2
7.2428
2190
BDBM91933
4FTU-results_91933.mol2
7.3777
369
BDBM91937
4FTU-results_91937.mol2
8.9846
10000
BDBM91961
4FTU-results_91961.mol2
4.3402
6640
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7HK from the 4FTU 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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