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Congeneric ligands similar to 515
Computationally docked structures of congeneric ligands similar to
BDBM13954
. This Compound is an exact match to PDB HET ID
515
in crystal structure
1NNY
, and this crystal structure was used to guide the docking calculations.
Protein
1NNY
Reference
515
,
BDBM13954
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13953
1NNY-results_13953.mol2
13.3965
1100;631
BDBM13954
1NNY-results_13954.mol2
18.6673
22;20
BDBM50131545
1NNY-results_50131545.mol2
16.8089
120;126
BDBM50131546
1NNY-results_50131546.mol2
17.8284
370
BDBM50131548
1NNY-results_50131548.mol2
17.4468
560
BDBM50131555
1NNY-results_50131555.mol2
19.0334
42;32
BDBM50149232
1NNY-results_50149232.mol2
12.1191
22
BDBM50308852
1NNY-results_50308852.mol2
19.2243
18
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 515 from the 1NNY 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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