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Congeneric ligands similar to LK2
Computationally docked structures of congeneric ligands similar to
BDBM26444
. This Compound is an exact match to PDB HET ID
LK2
in crystal structure
2JFF
, and this crystal structure was used to guide the docking calculations.
Protein
2JFF
Reference
LK2
,
BDBM26444
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26442
2JFF-results_26442.mol2
8.3513
590000
BDBM26443
2JFF-results_26443.mol2
10.1405
305000
BDBM26444
2JFF-results_26444.mol2
11.1052
210000;120000
BDBM26445
2JFF-results_26445.mol2
11.2449
170000
BDBM26446
2JFF-results_26446.mol2
12.3456
176000
BDBM26448
2JFF-results_26448.mol2
10.5164
630000
BDBM26449
2JFF-results_26449.mol2
11.5534
>1000000
BDBM26450
2JFF-results_26450.mol2
11.4948
400000
BDBM26459
2JFF-results_26459.mol2
8.5769
>2000000
BDBM26460
2JFF-results_26460.mol2
10.3860
710000
BDBM26463
2JFF-results_26463.mol2
10.9700
>1000000
BDBM26465
2JFF-results_26465.mol2
10.0765
>1000000
BDBM26466
2JFF-results_26466.mol2
8.3879
>1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK2 from the 2JFF 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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