Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to KX1
Computationally docked structures of congeneric ligands similar to
BDBM50313479
. This Compound is an exact match to PDB HET ID
KX1
in crystal structure
3KX1
, and this crystal structure was used to guide the docking calculations.
Protein
3KX1
Reference
KX1
,
BDBM50313479
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50313473
3KX1-results_50313473.mol2
0.7013
84
BDBM50313474
3KX1-results_50313474.mol2
0.1488
11
BDBM50313476
3KX1-results_50313476.mol2
2.0078
4
BDBM50313479
3KX1-results_50313479.mol2
1.9452
100
BDBM50328886
3KX1-results_50328886.mol2
3.2088
10
BDBM50328889
3KX1-results_50328889.mol2
2.8689
9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KX1 from the 3KX1 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