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Congeneric ligands similar to F10
Computationally docked structures of congeneric ligands similar to
BDBM30192
. This Compound is an exact match to PDB HET ID
F10
in crystal structure
2P3G
, and this crystal structure was used to guide the docking calculations.
Protein
2P3G
Reference
F10
,
BDBM30192
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM30178
2P3G-results_30178.mol2
5.1650
66
BDBM30179
2P3G-results_30179.mol2
4.9187
56
BDBM30180
2P3G-results_30180.mol2
4.7523
48
BDBM30181
2P3G-results_30181.mol2
4.4002
83
BDBM30183
2P3G-results_30183.mol2
5.5549
52
BDBM30189
2P3G-results_30189.mol2
4.7388
606
BDBM30190
2P3G-results_30190.mol2
5.0100
37
BDBM30191
2P3G-results_30191.mol2
4.8217
32
BDBM30192
2P3G-results_30192.mol2
4.9750
560;8900
BDBM30193
2P3G-results_30193.mol2
5.1496
30
BDBM30194
2P3G-results_30194.mol2
5.0514
50
BDBM30195
2P3G-results_30195.mol2
5.5328
71
BDBM30196
2P3G-results_30196.mol2
5.2386
62
BDBM30197
2P3G-results_30197.mol2
5.5957
51
BDBM30199
2P3G-results_30199.mol2
6.1207
41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F10 from the 2P3G 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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