Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 910
Computationally docked structures of congeneric ligands similar to
BDBM50219574
. This Compound is an exact match to PDB HET ID
910
in crystal structure
2QBR
, and this crystal structure was used to guide the docking calculations.
Protein
2QBR
Reference
910
,
BDBM50219574
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50219562
2QBR-results_50219562.mol2
10.6514
2100
BDBM50219564
2QBR-results_50219564.mol2
10.2802
2000
BDBM50219573
2QBR-results_50219573.mol2
11.6605
36;26
BDBM50219574
2QBR-results_50219574.mol2
11.5116
470
BDBM50219578
2QBR-results_50219578.mol2
11.5873
120
BDBM50219579
2QBR-results_50219579.mol2
9.6613
2000
BDBM50219587
2QBR-results_50219587.mol2
10.7302
390
BDBM50219590
2QBR-results_50219590.mol2
10.6264
310
BDBM50219593
2QBR-results_50219593.mol2
10.9146
2100
BDBM50219594
2QBR-results_50219594.mol2
10.8398
190
BDBM50219597
2QBR-results_50219597.mol2
11.0750
210
BDBM50219598
2QBR-results_50219598.mol2
11.1935
390
BDBM50219601
2QBR-results_50219601.mol2
12.1784
200
BDBM50219603
2QBR-results_50219603.mol2
9.2366
1700
BDBM50219605
2QBR-results_50219605.mol2
12.0635
3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 910 from the 2QBR 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