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Congeneric ligands similar to MTX
Computationally docked structures of congeneric ligands similar to
BDBM50005861
. This Compound is an exact match to PDB HET ID
MTX
in crystal structure
1AXW
, and this crystal structure was used to guide the docking calculations.
Protein
1AXW
Reference
MTX
,
BDBM50005861
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18050
1AXW-results_18050.mol2
7.9193
90000
BDBM18245
1AXW-results_18245.mol2
7.1068
>180000
BDBM20676
1AXW-results_20676.mol2
7.5023
69
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MTX from the 1AXW 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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