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Congeneric ligands similar to LY1
Computationally docked structures of congeneric ligands similar to
BDBM14061
. This Compound is an exact match to PDB HET ID
LY1
in crystal structure
1N7I
, and this crystal structure was used to guide the docking calculations.
Protein
1N7I
Reference
LY1
,
BDBM14061
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13014
1N7I-results_13014.mol2
4.8821
3;10;10000
BDBM14061
1N7I-results_14061.mol2
6.4025
10;280;4400
BDBM50028901
1N7I-results_50028901.mol2
6.1648
2000
BDBM50028905
1N7I-results_50028905.mol2
6.2953
50000
BDBM50028906
1N7I-results_50028906.mol2
1.0537
10000
BDBM50028908
1N7I-results_50028908.mol2
1.2273
100
BDBM50028910
1N7I-results_50028910.mol2
1.3675
1000
BDBM50028911
1N7I-results_50028911.mol2
3.5669
2000
BDBM50028912
1N7I-results_50028912.mol2
3.3909
7000
BDBM50028913
1N7I-results_50028913.mol2
6.6542
5000
BDBM50028914
1N7I-results_50028914.mol2
0.6771
2000
BDBM50029099
1N7I-results_50029099.mol2
3.2314
300
BDBM50029101
1N7I-results_50029101.mol2
0.9303
200
BDBM50029108
1N7I-results_50029108.mol2
2.5860
20
100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LY1 from the 1N7I 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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