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Congeneric ligands similar to AYX
Computationally docked structures of congeneric ligands similar to
BDBM50334349
. This Compound is an exact match to PDB HET ID
AYX
in crystal structure
3N2P
, and this crystal structure was used to guide the docking calculations.
Protein
3N2P
Reference
AYX
,
BDBM50334349
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16654
3N2P-results_16654.mol2
4.8901
240;3730
BDBM54376
3N2P-results_54376.mol2
6.3306
781
BDBM50334345
3N2P-results_50334345.mol2
6.2578
65
BDBM50334347
3N2P-results_50334347.mol2
7.3202
85
BDBM50334353
3N2P-results_50334353.mol2
6.3315
1765
BDBM50334354
3N2P-results_50334354.mol2
5.5160
960;96
BDBM50334355
3N2P-results_50334355.mol2
5.5014
1290
BDBM50334356
3N2P-results_50334356.mol2
5.6144
2634
BDBM50334357
3N2P-results_50334357.mol2
5.7702
1150
BDBM50334360
3N2P-results_50334360.mol2
6.0815
1060
BDBM50334361
3N2P-results_50334361.mol2
5.4643
3
BDBM50334362
3N2P-results_50334362.mol2
5.7060
5005
BDBM50334363
3N2P-results_50334363.mol2
6.7702
2485
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AYX from the 3N2P 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
.
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