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Congeneric ligands similar to 107
Computationally docked structures of congeneric ligands similar to
BDBM7755
. This Compound is an exact match to PDB HET ID
107
in crystal structure
1FVV
, and this crystal structure was used to guide the docking calculations.
Protein
1FVV
Reference
107
,
BDBM7755
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7744
1FVV-results_7744.mol2
9.3217
3
BDBM7747
1FVV-results_7747.mol2
9.8180
6
BDBM7748
1FVV-results_7748.mol2
9.9837
5
BDBM7749
1FVV-results_7749.mol2
11.3567
5
BDBM7751
1FVV-results_7751.mol2
11.4689
0.54
BDBM7752
1FVV-results_7752.mol2
11.8583
5
BDBM7754
1FVV-results_7754.mol2
11.0546
4
BDBM7755
1FVV-results_7755.mol2
11.0563
10
BDBM7756
1FVV-results_7756.mol2
11.1650
6
BDBM7757
1FVV-results_7757.mol2
11.4728
281
BDBM7758
1FVV-results_7758.mol2
10.8286
6
BDBM7760
1FVV-results_7760.mol2
9.8631
3
BDBM7761
1FVV-results_7761.mol2
9.8322
75
BDBM7766
1FVV-results_7766.mol2
9.4909
6
BDBM91779
1FVV-results_91779.mol2
10.8634
333
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 107 from the 1FVV 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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