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Congeneric ligands similar to LZC
Computationally docked structures of congeneric ligands similar to
BDBM24633
. This Compound is an exact match to PDB HET ID
LZC
in crystal structure
2VTS
, and this crystal structure was used to guide the docking calculations.
Protein
2VTS
Reference
LZC
,
BDBM24633
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11428
2VTS-results_11428.mol2
7.2057
59
BDBM11429
2VTS-results_11429.mol2
2.4859
4
BDBM11430
2VTS-results_11430.mol2
10.7414
7
BDBM11431
2VTS-results_11431.mol2
11.3351
8
BDBM11433
2VTS-results_11433.mol2
6.4409
61
BDBM11434
2VTS-results_11434.mol2
4.9333
92
BDBM11436
2VTS-results_11436.mol2
5.7795
2100
BDBM11441
2VTS-results_11441.mol2
10.4318
16
BDBM24632
2VTS-results_24632.mol2
7.2896
1500
BDBM24633
2VTS-results_24633.mol2
10.4740
30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZC from the 2VTS 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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