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Congeneric ligands similar to LKM
Computationally docked structures of congeneric ligands similar to
BDBM26455
. This Compound is an exact match to PDB HET ID
LKM
in crystal structure
2VTD
, and this crystal structure was used to guide the docking calculations.
Protein
2VTD
Reference
LKM
,
BDBM26455
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26442
2VTD-results_26442.mol2
8.7314
590000
BDBM26443
2VTD-results_26443.mol2
10.2670
305000
BDBM26444
2VTD-results_26444.mol2
11.1099
210000;120000
BDBM26445
2VTD-results_26445.mol2
11.4453
170000
BDBM26446
2VTD-results_26446.mol2
11.2598
176000
BDBM26448
2VTD-results_26448.mol2
11.3634
630000
BDBM26449
2VTD-results_26449.mol2
11.1212
>1000000
BDBM26451
2VTD-results_26451.mol2
10.7842
239000
BDBM26452
2VTD-results_26452.mol2
12.4914
132000
BDBM26453
2VTD-results_26453.mol2
11.2675
105000
BDBM26454
2VTD-results_26454.mol2
12.3273
100000
BDBM26455
2VTD-results_26455.mol2
11.2021
2200;7000;5500
BDBM26456
2VTD-results_26456.mol2
10.7357
122000
BDBM26460
2VTD-results_26460.mol2
9.5627
710000
BDBM26464
2VTD-results_26464.mol2
9.6321
180000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LKM from the 2VTD 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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