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Congeneric ligands similar to 744
Computationally docked structures of congeneric ligands similar to
BDBM15669
. This Compound is an exact match to PDB HET ID
744
in crystal structure
2H7N
, and this crystal structure was used to guide the docking calculations.
Protein
2H7N
Reference
744
,
BDBM15669
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15653
2H7N-results_15653.mol2
5.5215
1350
BDBM15654
2H7N-results_15654.mol2
4.5077
>100000
BDBM15671
2H7N-results_15671.mol2
6.0785
>100000
BDBM15672
2H7N-results_15672.mol2
4.4509
10050
BDBM15677
2H7N-results_15677.mol2
3.1759
390
BDBM15682
2H7N-results_15682.mol2
4.9681
14830
BDBM15695
2H7N-results_15695.mol2
2.5846
3940
BDBM15698
2H7N-results_15698.mol2
3.2066
>100000
BDBM15701
2H7N-results_15701.mol2
2.7319
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 744 from the 2H7N 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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