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Congeneric ligands similar to PIM
Computationally docked structures of congeneric ligands similar to
BDBM24656
. This Compound is an exact match to PDB HET ID
PIM
in crystal structure
2D0T
, and this crystal structure was used to guide the docking calculations.
Protein
2D0T
Reference
PIM
,
BDBM24656
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24656
2D0T-results_24656.mol2
3.5463
48000;70300;31000;38000;428000;42000
BDBM24665
2D0T-results_24665.mol2
4.2448
7600
BDBM24666
2D0T-results_24666.mol2
0.9883
7700
BDBM24667
2D0T-results_24667.mol2
3.5680
25000
BDBM24671
2D0T-results_24671.mol2
3.3200
123000
BDBM24672
2D0T-results_24672.mol2
3.4182
179000
BDBM24673
2D0T-results_24673.mol2
1.2585
209000
BDBM24674
2D0T-results_24674.mol2
3.5543
365000
BDBM24677
2D0T-results_24677.mol2
3.3940
1200000
BDBM24683
2D0T-results_24683.mol2
3.7718
60000
BDBM50391357
2D0T-results_50391357.mol2
3.2234
1800000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PIM from the 2D0T 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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