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Congeneric ligands similar to 7CA
Computationally docked structures of congeneric ligands similar to
BDBM15338
. This Compound is an exact match to PDB HET ID
7CA
in crystal structure
2H44
, and this crystal structure was used to guide the docking calculations.
Protein
2H44
Reference
7CA
,
BDBM15338
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15338
2H44-results_15338.mol2
16.2735
1700
BDBM50240972
2H44-results_50240972.mol2
10.4330
1290
BDBM50272526
2H44-results_50272526.mol2
14.1086
160
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7CA from the 2H44 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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