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Congeneric ligands similar to AZM
Computationally docked structures of congeneric ligands similar to
BDBM50278699
. This Compound is an exact match to PDB HET ID
AZM
in crystal structure
4G0C
, and this crystal structure was used to guide the docking calculations.
Protein
4G0C
Reference
AZM
,
BDBM50278699
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10880
4G0C-results_10880.mol2
3.1383
12;94
1190;15;240;175;45;115;16;26;14;12;13;22
38;9;46;10;17
BDBM11048
4G0C-results_11048.mol2
4.0338
61
BDBM50157950
4G0C-results_50157950.mol2
5.0145
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AZM from the 4G0C 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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