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Congeneric ligands similar to LK3
Computationally docked structures of congeneric ligands similar to
BDBM26445
. This Compound is an exact match to PDB HET ID
LK3
in crystal structure
2UUO
, and this crystal structure was used to guide the docking calculations.
Protein
2UUO
Reference
LK3
,
BDBM26445
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26442
2UUO-results_26442.mol2
7.3385
590000
BDBM26443
2UUO-results_26443.mol2
8.6588
305000
BDBM26444
2UUO-results_26444.mol2
9.0543
210000;120000
BDBM26445
2UUO-results_26445.mol2
9.8460
170000
BDBM26446
2UUO-results_26446.mol2
10.6401
176000
BDBM26449
2UUO-results_26449.mol2
9.9963
>1000000
BDBM26450
2UUO-results_26450.mol2
9.1684
400000
BDBM26452
2UUO-results_26452.mol2
10.4700
132000
BDBM26459
2UUO-results_26459.mol2
6.3073
>2000000
BDBM26460
2UUO-results_26460.mol2
8.9232
710000
BDBM26463
2UUO-results_26463.mol2
9.2642
>1000000
BDBM26464
2UUO-results_26464.mol2
9.5657
180000
BDBM26465
2UUO-results_26465.mol2
8.6651
>1000000
BDBM26466
2UUO-results_26466.mol2
7.6109
>1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK3 from the 2UUO 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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