Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 824
Computationally docked structures of congeneric ligands similar to
BDBM50192349
. This Compound is an exact match to PDB HET ID
824
in crystal structure
1X8B
, and this crystal structure was used to guide the docking calculations.
Protein
1X8B
Reference
824
,
BDBM50192349
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50192346
1X8B-results_50192346.mol2
12.1817
4400;4467
BDBM50192349
1X8B-results_50192349.mol2
10.3339
97
BDBM50192355
1X8B-results_50192355.mol2
9.3386
1800
BDBM50192365
1X8B-results_50192365.mol2
10.7799
230
BDBM50192373
1X8B-results_50192373.mol2
10.1055
130
BDBM50192375
1X8B-results_50192375.mol2
10.1413
16000
BDBM50192379
1X8B-results_50192379.mol2
9.6627
75
BDBM50192380
1X8B-results_50192380.mol2
10.4413
150
BDBM50192384
1X8B-results_50192384.mol2
10.5036
89
BDBM50192385
1X8B-results_50192385.mol2
10.3279
67;68
BDBM50192413
1X8B-results_50192413.mol2
8.4717
1200
BDBM50192417
1X8B-results_50192417.mol2
7.9064
820
BDBM50192418
1X8B-results_50192418.mol2
10.8294
40000
BDBM50192420
1X8B-results_50192420.mol2
10.8006
150
BDBM50192429
1X8B-results_50192429.mol2
8.7576
730
BDBM50279443
1X8B-results_50279443.mol2
11.2926
40000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 824 from the 1X8B 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