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Congeneric ligands similar to 566
Computationally docked structures of congeneric ligands similar to
BDBM15647
. This Compound is an exact match to PDB HET ID
566
in crystal structure
2H7I
, and this crystal structure was used to guide the docking calculations.
Protein
2H7I
Reference
566
,
BDBM15647
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15647
2H7I-results_15647.mol2
3.2090
10660
BDBM15650
2H7I-results_15650.mol2
2.8194
>100000
BDBM15652
2H7I-results_15652.mol2
3.3715
28020
BDBM15653
2H7I-results_15653.mol2
4.2684
1350
BDBM15654
2H7I-results_15654.mol2
5.0984
>100000
BDBM15656
2H7I-results_15656.mol2
3.5041
14500
BDBM15660
2H7I-results_15660.mol2
6.0524
>75000
BDBM15671
2H7I-results_15671.mol2
6.5157
>100000
BDBM15673
2H7I-results_15673.mol2
5.8959
3140
BDBM15676
2H7I-results_15676.mol2
5.0335
1490
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 566 from the 2H7I 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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