Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 710
Computationally docked structures of congeneric ligands similar to
BDBM12131
. This Compound is an exact match to PDB HET ID
710
in crystal structure
2HOG
, and this crystal structure was used to guide the docking calculations.
Protein
2HOG
Reference
710
,
BDBM12131
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12112
2HOG-results_12112.mol2
6.7167
2
BDBM12121
2HOG-results_12121.mol2
5.6937
10
BDBM12122
2HOG-results_12122.mol2
5.7575
530
BDBM12123
2HOG-results_12123.mol2
5.1284
59
BDBM12124
2HOG-results_12124.mol2
5.7820
12
BDBM12127
2HOG-results_12127.mol2
5.8835
30
BDBM12128
2HOG-results_12128.mol2
5.9284
110
BDBM12130
2HOG-results_12130.mol2
5.4203
45
BDBM12131
2HOG-results_12131.mol2
6.6623
0.30
BDBM12132
2HOG-results_12132.mol2
6.3952
0.30
BDBM12133
2HOG-results_12133.mol2
5.9306
0.11
BDBM50195215
2HOG-results_50195215.mol2
5.5332
12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 710 from the 2HOG 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