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Congeneric ligands similar to H4K
Computationally docked structures of congeneric ligands similar to
BDBM91941
. This Compound is an exact match to PDB HET ID
H4K
in crystal structure
4FT9
, and this crystal structure was used to guide the docking calculations.
Protein
4FT9
Reference
H4K
,
BDBM91941
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14639
4FT9-results_14639.mol2
6.3978
45
BDBM91854
4FT9-results_91854.mol2
2.5479
535
BDBM91894
4FT9-results_91894.mol2
2.4953
10000
BDBM91928
4FT9-results_91928.mol2
2.0114
11
BDBM91941
4FT9-results_91941.mol2
2.4146
20
21
BDBM91956
4FT9-results_91956.mol2
2.1279
32
BDBM91957
4FT9-results_91957.mol2
2.2922
126
40
BDBM91958
4FT9-results_91958.mol2
2.2133
10000
BDBM91959
4FT9-results_91959.mol2
6.5367
23
BDBM91960
4FT9-results_91960.mol2
1.7639
10000
BDBM91962
4FT9-results_91962.mol2
1.5599
10000
BDBM50224621
4FT9-results_50224621.mol2
3.3657
22
BDBM50359813
4FT9-results_50359813.mol2
5.1769
740
BDBM50359815
4FT9-results_50359815.mol2
5.2372
940
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H4K from the 4FT9 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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