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Congeneric ligands similar to LZD
Computationally docked structures of congeneric ligands similar to
BDBM24650
. This Compound is an exact match to PDB HET ID
LZD
in crystal structure
2VTT
, and this crystal structure was used to guide the docking calculations.
Protein
2VTT
Reference
LZD
,
BDBM24650
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24639
2VTT-results_24639.mol2
4.8463
850
BDBM24640
2VTT-results_24640.mol2
5.0232
730
BDBM24641
2VTT-results_24641.mol2
5.8837
1600
BDBM24643
2VTT-results_24643.mol2
6.1732
140
BDBM24644
2VTT-results_24644.mol2
6.5809
3
BDBM24645
2VTT-results_24645.mol2
6.7479
25
BDBM24646
2VTT-results_24646.mol2
7.0736
12
BDBM24647
2VTT-results_24647.mol2
6.8589
19
BDBM24648
2VTT-results_24648.mol2
7.8815
38
BDBM24649
2VTT-results_24649.mol2
8.7945
140
BDBM24650
2VTT-results_24650.mol2
8.5990
44
BDBM24651
2VTT-results_24651.mol2
8.7053
750
BDBM24652
2VTT-results_24652.mol2
9.2940
35
BDBM24653
2VTT-results_24653.mol2
8.0444
110
BDBM24654
2VTT-results_24654.mol2
7.6062
47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZD from the 2VTT 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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