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Congeneric ligands similar to P4O
Computationally docked structures of congeneric ligands similar to
BDBM30185
. This Compound is an exact match to PDB HET ID
P4O
in crystal structure
2JBO
, and this crystal structure was used to guide the docking calculations.
Protein
2JBO
Reference
P4O
,
BDBM30185
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM30178
2JBO-results_30178.mol2
7.1668
66
BDBM30179
2JBO-results_30179.mol2
2.3403
56
BDBM30180
2JBO-results_30180.mol2
2.0224
48
BDBM30181
2JBO-results_30181.mol2
6.9550
83
BDBM30190
2JBO-results_30190.mol2
1.9071
37
BDBM30191
2JBO-results_30191.mol2
2.0285
32
BDBM30192
2JBO-results_30192.mol2
2.1197
560;8900
BDBM30193
2JBO-results_30193.mol2
1.8391
30
BDBM30194
2JBO-results_30194.mol2
2.1041
50
BDBM30195
2JBO-results_30195.mol2
7.6425
71
BDBM30196
2JBO-results_30196.mol2
7.1323
62
BDBM30197
2JBO-results_30197.mol2
6.7341
51
BDBM30199
2JBO-results_30199.mol2
2.8636
41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 2JBO 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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