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Congeneric ligands similar to LK1
Computationally docked structures of congeneric ligands similar to
BDBM26460
. This Compound is an exact match to PDB HET ID
LK1
in crystal structure
2JFH
, and this crystal structure was used to guide the docking calculations.
Protein
2JFH
Reference
LK1
,
BDBM26460
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26442
2JFH-results_26442.mol2
6.9575
590000
BDBM26443
2JFH-results_26443.mol2
8.0153
305000
BDBM26444
2JFH-results_26444.mol2
9.4545
210000;120000
BDBM26445
2JFH-results_26445.mol2
9.7116
170000
BDBM26446
2JFH-results_26446.mol2
10.0165
176000
BDBM26448
2JFH-results_26448.mol2
7.7928
630000
BDBM26449
2JFH-results_26449.mol2
9.5082
>1000000
BDBM26450
2JFH-results_26450.mol2
9.6251
400000
BDBM26452
2JFH-results_26452.mol2
9.6335
132000
BDBM26459
2JFH-results_26459.mol2
6.7521
>2000000
BDBM26460
2JFH-results_26460.mol2
9.5680
710000
BDBM26463
2JFH-results_26463.mol2
8.7796
>1000000
BDBM26464
2JFH-results_26464.mol2
8.2503
180000
BDBM26466
2JFH-results_26466.mol2
6.6104
>1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK1 from the 2JFH 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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