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Congeneric ligands similar to ILC
Computationally docked structures of congeneric ligands similar to
BDBM16114
. This Compound is an exact match to PDB HET ID
ILC
in crystal structure
2FPV
, and this crystal structure was used to guide the docking calculations.
Protein
2FPV
Reference
ILC
,
BDBM16114
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16113
2FPV-results_16113.mol2
10.2303
303
BDBM16114
2FPV-results_16114.mol2
10.8537
44
BDBM16115
2FPV-results_16115.mol2
11.6769
3
BDBM16116
2FPV-results_16116.mol2
11.6270
9
BDBM16117
2FPV-results_16117.mol2
10.4097
1
BDBM16118
2FPV-results_16118.mol2
10.1674
12
BDBM16119
2FPV-results_16119.mol2
9.7889
1000
BDBM16120
2FPV-results_16120.mol2
10.9321
10
BDBM16121
2FPV-results_16121.mol2
10.6656
10
BDBM16122
2FPV-results_16122.mol2
7.2903
>1000
BDBM16123
2FPV-results_16123.mol2
10.2994
>1000
BDBM16124
2FPV-results_16124.mol2
11.0365
>1000
BDBM16125
2FPV-results_16125.mol2
11.2895
16
BDBM16126
2FPV-results_16126.mol2
10.5304
340
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ILC from the 2FPV 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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