Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to IZE
Computationally docked structures of congeneric ligands similar to
BDBM13474
. This Compound is an exact match to PDB HET ID
IZE
in crystal structure
2CNG
, and this crystal structure was used to guide the docking calculations.
Protein
2CNG
Reference
IZE
,
BDBM13474
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13474
2CNG-results_13474.mol2
12.4107
110
BDBM13488
2CNG-results_13488.mol2
8.5732
2600
BDBM13489
2CNG-results_13489.mol2
7.7354
300
BDBM13490
2CNG-results_13490.mol2
11.0786
200
BDBM13491
2CNG-results_13491.mol2
9.8273
3200
BDBM13492
2CNG-results_13492.mol2
9.0299
600
BDBM14268
2CNG-results_14268.mol2
13.0772
35
BDBM14289
2CNG-results_14289.mol2
8.3321
150
BDBM50189646
2CNG-results_50189646.mol2
11.6284
140
BDBM50189647
2CNG-results_50189647.mol2
12.8351
53
BDBM50189655
2CNG-results_50189655.mol2
12.4263
51
BDBM50189662
2CNG-results_50189662.mol2
11.6237
160
BDBM50189674
2CNG-results_50189674.mol2
12.2276
940
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZE from the 2CNG 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