Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to HNT
Computationally docked structures of congeneric ligands similar to
BDBM50077537
. This Compound is an exact match to PDB HET ID
HNT
in crystal structure
2G70
, and this crystal structure was used to guide the docking calculations.
Protein
2G70
Reference
HNT
,
BDBM50077537
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50077537
2G70-results_50077537.mol2
7.5580
47;17
BDBM50077538
2G70-results_50077538.mol2
6.4461
1600
BDBM50077543
2G70-results_50077543.mol2
6.8655
72
BDBM50077544
2G70-results_50077544.mol2
6.8531
16
BDBM50080523
2G70-results_50080523.mol2
6.7093
3500
BDBM50160904
2G70-results_50160904.mol2
9.7120
510
BDBM50160905
2G70-results_50160905.mol2
8.9787
1400
BDBM50160906
2G70-results_50160906.mol2
7.7038
170
BDBM50174115
2G70-results_50174115.mol2
6.4144
4400
BDBM50174119
2G70-results_50174119.mol2
7.9747
490
BDBM50174130
2G70-results_50174130.mol2
7.2889
1200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HNT from the 2G70 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