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Congeneric ligands similar to ADP
Computationally docked structures of congeneric ligands similar to
BDBM50192454
. This Compound is an exact match to PDB HET ID
ADP
in crystal structure
3HSC
, and this crystal structure was used to guide the docking calculations.
Protein
3HSC
Reference
ADP
,
BDBM50192454
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31995
3HSC-results_31995.mol2
14.7677
110;260
BDBM32378
3HSC-results_32378.mol2
9.7665
10400
BDBM50013703
3HSC-results_50013703.mol2
12.8111
280
BDBM50192459
3HSC-results_50192459.mol2
14.9965
17300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 3HSC 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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