Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to P48
Computationally docked structures of congeneric ligands similar to
BDBM31545
. This Compound is an exact match to PDB HET ID
P48
in crystal structure
2WIH
, and this crystal structure was used to guide the docking calculations.
Protein
2WIH
Reference
P48
,
BDBM31545
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31533
2WIH-results_31533.mol2
7.3674
19;37
BDBM31539
2WIH-results_31539.mol2
8.1977
2;1
BDBM31540
2WIH-results_31540.mol2
8.9603
45
BDBM31541
2WIH-results_31541.mol2
9.5115
1
BDBM31543
2WIH-results_31543.mol2
8.7906
24;4
BDBM31544
2WIH-results_31544.mol2
10.4216
17
BDBM31545
2WIH-results_31545.mol2
10.5233
45;109;8
BDBM31546
2WIH-results_31546.mol2
11.6026
31
BDBM31547
2WIH-results_31547.mol2
10.2172
137
BDBM31551
2WIH-results_31551.mol2
12.2225
55
BDBM31552
2WIH-results_31552.mol2
13.5754
59
BDBM31555
2WIH-results_31555.mol2
9.9923
59
BDBM31556
2WIH-results_31556.mol2
9.7003
220
BDBM31557
2WIH-results_31557.mol2
10.4547
35
BDBM31558
2WIH-results_31558.mol2
10.8700
83
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P48 from the 2WIH 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