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Congeneric ligands similar to LPO
Computationally docked structures of congeneric ligands similar to
BDBM50328924
. This Compound is an exact match to PDB HET ID
LPO
in crystal structure
3OAD
, and this crystal structure was used to guide the docking calculations.
Protein
3OAD
Reference
LPO
,
BDBM50328924
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50328846
3OAD-results_50328846.mol2
14.1526
3;0.05
BDBM50328847
3OAD-results_50328847.mol2
12.1681
8;0.56
BDBM50328848
3OAD-results_50328848.mol2
12.9828
19;0.40
BDBM50328851
3OAD-results_50328851.mol2
14.3190
4
BDBM50328852
3OAD-results_50328852.mol2
14.0095
0.18;8
BDBM50328865
3OAD-results_50328865.mol2
13.9775
6;0.24
BDBM50328904
3OAD-results_50328904.mol2
15.5933
0.16;4
BDBM50328905
3OAD-results_50328905.mol2
14.3364
0.07;1
BDBM50328906
3OAD-results_50328906.mol2
10.5367
0.08;0.90
BDBM50328907
3OAD-results_50328907.mol2
9.0514
0.17;3
BDBM50328908
3OAD-results_50328908.mol2
9.4130
0.05;2
BDBM50328909
3OAD-results_50328909.mol2
17.1299
0.14;2
BDBM50328910
3OAD-results_50328910.mol2
2.8846
0.08;0.50
BDBM50328924
3OAD-results_50328924.mol2
15.9010
0.12;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LPO from the 3OAD 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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