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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
3R2Y
, and this crystal structure was used to guide the docking calculations.
Protein
3R2Y
Reference
P4O
,
BDBM30185
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM30178
3R2Y-results_30178.mol2
5.5218
66
BDBM30179
3R2Y-results_30179.mol2
1.0957
56
BDBM30181
3R2Y-results_30181.mol2
5.1622
83
BDBM30190
3R2Y-results_30190.mol2
2.0600
37
BDBM30191
3R2Y-results_30191.mol2
1.5891
32
BDBM30192
3R2Y-results_30192.mol2
1.8356
560;8900
BDBM30193
3R2Y-results_30193.mol2
1.9072
30
BDBM30194
3R2Y-results_30194.mol2
1.9371
50
BDBM30195
3R2Y-results_30195.mol2
5.4582
71
BDBM30196
3R2Y-results_30196.mol2
5.3243
62
BDBM30197
3R2Y-results_30197.mol2
5.1420
51
BDBM30199
3R2Y-results_30199.mol2
3.5139
41
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 3R2Y 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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