Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to KAI
Computationally docked structures of congeneric ligands similar to
BDBM50002369
. This Compound is an exact match to PDB HET ID
KAI
in crystal structure
2XXT
, and this crystal structure was used to guide the docking calculations.
Protein
2XXT
Reference
KAI
,
BDBM50002369
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50002369
2XXT-results_50002369.mol2
13.8449
13
BDBM50053059
2XXT-results_50053059.mol2
15.6297
4
BDBM50053060
2XXT-results_50053060.mol2
13.7300
19
BDBM50053061
2XXT-results_50053061.mol2
14.6301
4
BDBM50053062
2XXT-results_50053062.mol2
15.2123
10
BDBM50053067
2XXT-results_50053067.mol2
14.1434
2
BDBM50053068
2XXT-results_50053068.mol2
15.6252
4
BDBM50053069
2XXT-results_50053069.mol2
13.0464
230
BDBM50053070
2XXT-results_50053070.mol2
16.3054
9
BDBM50053081
2XXT-results_50053081.mol2
13.2224
5400
BDBM50053082
2XXT-results_50053082.mol2
15.5801
5
BDBM50053083
2XXT-results_50053083.mol2
14.8487
2
BDBM50053088
2XXT-results_50053088.mol2
14.7926
3
BDBM50053089
2XXT-results_50053089.mol2
15.4343
8
BDBM50240399
2XXT-results_50240399.mol2
13.3096
12300
BDBM50252103
2XXT-results_50252103.mol2
14.9068
6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 2XXT 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