Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to H6K
Computationally docked structures of congeneric ligands similar to
BDBM91959
. This Compound is an exact match to PDB HET ID
H6K
in crystal structure
4FTC
, and this crystal structure was used to guide the docking calculations.
Protein
4FTC
Reference
H6K
,
BDBM91959
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91836
4FTC-results_91836.mol2
3.4022
10000
BDBM91854
4FTC-results_91854.mol2
1.8444
535
BDBM91891
4FTC-results_91891.mol2
5.6854
1070
BDBM91894
4FTC-results_91894.mol2
6.1628
10000
BDBM91908
4FTC-results_91908.mol2
2.1070
311
BDBM91928
4FTC-results_91928.mol2
2.1902
11
BDBM91941
4FTC-results_91941.mol2
2.7795
20
21
BDBM91956
4FTC-results_91956.mol2
6.6326
32
BDBM91958
4FTC-results_91958.mol2
2.8336
10000
BDBM91959
4FTC-results_91959.mol2
3.4884
23
BDBM91960
4FTC-results_91960.mol2
2.3339
10000
BDBM91962
4FTC-results_91962.mol2
5.3800
10000
BDBM50414082
4FTC-results_50414082.mol2
4.6899
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H6K from the 4FTC 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON