Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to S6I
Computationally docked structures of congeneric ligands similar to
BDBM50334352
. This Compound is an exact match to PDB HET ID
S6I
in crystal structure
3MZC
, and this crystal structure was used to guide the docking calculations.
Protein
3MZC
Reference
S6I
,
BDBM50334352
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16654
3MZC-results_16654.mol2
5.0509
240;3730
BDBM16656
3MZC-results_16656.mol2
2.6318
75
BDBM54376
3MZC-results_54376.mol2
5.1509
781
BDBM50334343
3MZC-results_50334343.mol2
4.5349
2200
BDBM50334344
3MZC-results_50334344.mol2
4.2949
3725
BDBM50334345
3MZC-results_50334345.mol2
4.2851
65
BDBM50334346
3MZC-results_50334346.mol2
4.5182
2
BDBM50334352
3MZC-results_50334352.mol2
4.8970
226
BDBM50334353
3MZC-results_50334353.mol2
4.4922
1765
BDBM50334354
3MZC-results_50334354.mol2
5.1420
960;96
BDBM50334355
3MZC-results_50334355.mol2
4.8106
1290
BDBM50334356
3MZC-results_50334356.mol2
5.0478
2634
BDBM50334362
3MZC-results_50334362.mol2
4.1581
5005
BDBM50334363
3MZC-results_50334363.mol2
5.6058
2485
BDBM50334365
3MZC-results_50334365.mol2
6.8324
9600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S6I from the 3MZC 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