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Congeneric ligands similar to REA
Computationally docked structures of congeneric ligands similar to
BDBM31883
. This Compound is an exact match to PDB HET ID
REA
in crystal structure
1CBR
, and this crystal structure was used to guide the docking calculations.
Protein
1CBR
Reference
REA
,
BDBM31883
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50031459
1CBR-results_50031459.mol2
8.2303
>200
BDBM50031460
1CBR-results_50031460.mol2
7.9719
0.30
BDBM50035477
1CBR-results_50035477.mol2
8.2818
1
BDBM50053093
1CBR-results_50053093.mol2
5.6149
3
BDBM50053094
1CBR-results_50053094.mol2
5.6991
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of REA from the 1CBR 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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