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Congeneric ligands similar to ATM
Computationally docked structures of congeneric ligands similar to
BDBM50118628
. This Compound is an exact match to PDB HET ID
ATM
in crystal structure
1W2H
, and this crystal structure was used to guide the docking calculations.
Protein
1W2H
Reference
ATM
,
BDBM50118628
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50002692
1W2H-results_50002692.mol2
8.7022
28000
BDBM50118627
1W2H-results_50118627.mol2
10.0142
27000;45000
BDBM50118628
1W2H-results_50118628.mol2
9.5282
10000
BDBM50131914
1W2H-results_50131914.mol2
10.2314
10500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ATM from the 1W2H 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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