Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to SMK
Computationally docked structures of congeneric ligands similar to
BDBM26205
. This Compound is an exact match to PDB HET ID
SMK
in crystal structure
3EYL
, and this crystal structure was used to guide the docking calculations.
Protein
3EYL
Reference
SMK
,
BDBM26205
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13151
3EYL-results_13151.mol2
7.3403
28
BDBM13152
3EYL-results_13152.mol2
8.8271
24
BDBM13211
3EYL-results_13211.mol2
9.6726
25;420
BDBM13212
3EYL-results_13212.mol2
10.3720
61
BDBM13213
3EYL-results_13213.mol2
8.8238
14400
BDBM26204
3EYL-results_26204.mol2
9.6966
870
BDBM26205
3EYL-results_26205.mol2
10.8394
220
BDBM26212
3EYL-results_26212.mol2
8.5149
60
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SMK from the 3EYL 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