Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to TTT
Computationally docked structures of congeneric ligands similar to
BDBM31523
. This Compound is an exact match to PDB HET ID
TTT
in crystal structure
3E9S
, and this crystal structure was used to guide the docking calculations.
Protein
3E9S
Reference
TTT
,
BDBM31523
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31508
3E9S-results_31508.mol2
8.9499
8700
BDBM31514
3E9S-results_31514.mol2
8.4785
12100
BDBM31516
3E9S-results_31516.mol2
5.4577
46100
BDBM31520
3E9S-results_31520.mol2
9.9007
2300
BDBM31521
3E9S-results_31521.mol2
5.6374
22600
BDBM31522
3E9S-results_31522.mol2
7.2000
24800
BDBM31523
3E9S-results_31523.mol2
10.4468
560
BDBM31524
3E9S-results_31524.mol2
10.5481
2640;230
BDBM31525
3E9S-results_31525.mol2
9.9300
11100
BDBM31526
3E9S-results_31526.mol2
9.8182
5200
BDBM31527
3E9S-results_31527.mol2
8.9636
2700
BDBM31530
3E9S-results_31530.mol2
11.7922
1300;1180
BDBM31531
3E9S-results_31531.mol2
11.2038
460
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TTT from the 3E9S 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