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Congeneric ligands similar to 641
Computationally docked structures of congeneric ligands similar to
BDBM15677
. This Compound is an exact match to PDB HET ID
641
in crystal structure
2H7M
, and this crystal structure was used to guide the docking calculations.
Protein
2H7M
Reference
641
,
BDBM15677
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15647
2H7M-results_15647.mol2
2.8178
10660
BDBM15653
2H7M-results_15653.mol2
4.6838
1350
BDBM15654
2H7M-results_15654.mol2
4.5551
>100000
BDBM15660
2H7M-results_15660.mol2
6.1170
>75000
BDBM15667
2H7M-results_15667.mol2
2.4887
56020
BDBM15669
2H7M-results_15669.mol2
2.4836
970
BDBM15677
2H7M-results_15677.mol2
2.8173
390
BDBM15682
2H7M-results_15682.mol2
5.3553
14830
BDBM15695
2H7M-results_15695.mol2
1.2561
3940
BDBM15696
2H7M-results_15696.mol2
1.8256
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 641 from the 2H7M 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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