Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 53V
Computationally docked structures of congeneric ligands similar to
BDBM25820
. This Compound is an exact match to PDB HET ID
53V
in crystal structure
3EEM
, and this crystal structure was used to guide the docking calculations.
Protein
3EEM
Reference
53V
,
BDBM25820
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18490
3EEM-results_18490.mol2
8.0402
17
BDBM18492
3EEM-results_18492.mol2
8.8280
25
BDBM18494
3EEM-results_18494.mol2
8.4094
39
BDBM18496
3EEM-results_18496.mol2
8.6000
30
BDBM25818
3EEM-results_25818.mol2
9.5451
7
BDBM25819
3EEM-results_25819.mol2
9.8339
7
BDBM25820
3EEM-results_25820.mol2
10.7325
6
BDBM26518
3EEM-results_26518.mol2
8.0599
32
BDBM26519
3EEM-results_26519.mol2
8.5362
8
BDBM50298800
3EEM-results_50298800.mol2
10.1271
0.61
BDBM50298801
3EEM-results_50298801.mol2
10.9994
0.55
BDBM50298803
3EEM-results_50298803.mol2
9.7484
27
BDBM50298809
3EEM-results_50298809.mol2
10.7318
6
BDBM50329608
3EEM-results_50329608.mol2
9.0900
11
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 53V from the 3EEM 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