Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to CT7
Computationally docked structures of congeneric ligands similar to
BDBM11442
. This Compound is an exact match to PDB HET ID
CT7
in crystal structure
1Y8Y
, and this crystal structure was used to guide the docking calculations.
Protein
1Y8Y
Reference
CT7
,
BDBM11442
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11428
1Y8Y-results_11428.mol2
4.7193
59
BDBM11430
1Y8Y-results_11430.mol2
9.9062
7
BDBM11431
1Y8Y-results_11431.mol2
9.6073
8
BDBM11432
1Y8Y-results_11432.mol2
8.6477
10
BDBM11433
1Y8Y-results_11433.mol2
4.4745
61
BDBM11436
1Y8Y-results_11436.mol2
4.2778
2100
BDBM11438
1Y8Y-results_11438.mol2
3.9707
1200
BDBM11440
1Y8Y-results_11440.mol2
9.9902
11
BDBM11441
1Y8Y-results_11441.mol2
9.2619
16
BDBM11442
1Y8Y-results_11442.mol2
7.6084
2000
BDBM11443
1Y8Y-results_11443.mol2
2.4586
230
BDBM11451
1Y8Y-results_11451.mol2
8.0480
400
BDBM11454
1Y8Y-results_11454.mol2
8.9079
250
BDBM11455
1Y8Y-results_11455.mol2
8.9931
260
BDBM24632
1Y8Y-results_24632.mol2
6.4398
1500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT7 from the 1Y8Y 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