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Congeneric ligands similar to I7A
Computationally docked structures of congeneric ligands similar to
BDBM10883
. This Compound is an exact match to PDB HET ID
I7A
in crystal structure
2POU
, and this crystal structure was used to guide the docking calculations.
Protein
2POU
Reference
I7A
,
BDBM10883
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10863
2POU-results_10863.mol2
3.3585
110;110000;9090000;0.01
560
BDBM10867
2POU-results_10867.mol2
6.1279
75;75000;13300000;0.01
90
BDBM10883
2POU-results_10883.mol2
5.6991
38;8;38000;9
38
BDBM11374
2POU-results_11374.mol2
3.4687
21
BDBM11608
2POU-results_11608.mol2
3.6441
50
BDBM12161
2POU-results_12161.mol2
5.4447
76
BDBM50025093
2POU-results_50025093.mol2
3.1967
18
BDBM50079043
2POU-results_50079043.mol2
5.5745
63;28;35700000;0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I7A from the 2POU 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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