Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to RAJ
Computationally docked structures of congeneric ligands similar to
BDBM14974
. This Compound is an exact match to PDB HET ID
RAJ
in crystal structure
2OO8
, and this crystal structure was used to guide the docking calculations.
Protein
2OO8
Reference
RAJ
,
BDBM14974
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14971
2OO8-results_14971.mol2
9.8739
4
BDBM14972
2OO8-results_14972.mol2
8.3231
1220
BDBM14973
2OO8-results_14973.mol2
2.9758
504
BDBM14974
2OO8-results_14974.mol2
11.9969
1
BDBM14975
2OO8-results_14975.mol2
10.3256
43
BDBM14976
2OO8-results_14976.mol2
9.0534
181
BDBM15020
2OO8-results_15020.mol2
10.0372
85
BDBM35318
2OO8-results_35318.mol2
9.3040
47
BDBM35319
2OO8-results_35319.mol2
7.6178
520
BDBM35320
2OO8-results_35320.mol2
9.0093
24
BDBM35321
2OO8-results_35321.mol2
8.4908
400
BDBM50207861
2OO8-results_50207861.mol2
10.6202
17
BDBM50237710
2OO8-results_50237710.mol2
8.8833
1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RAJ from the 2OO8 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