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Congeneric ligands similar to 22X
Computationally docked structures of congeneric ligands similar to
BDBM50305441
. This Compound is an exact match to PDB HET ID
22X
in crystal structure
3KM4
, and this crystal structure was used to guide the docking calculations.
Protein
3KM4
Reference
22X
,
BDBM50305441
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM29940
3KM4-results_29940.mol2
13.4747
21;315
BDBM29949
3KM4-results_29949.mol2
13.3109
0.47;13;0.50
BDBM29954
3KM4-results_29954.mol2
13.7501
6
BDBM29955
3KM4-results_29955.mol2
14.1393
46
BDBM29959
3KM4-results_29959.mol2
13.3147
0.90
BDBM50305441
3KM4-results_50305441.mol2
13.9172
1;16
BDBM50305442
3KM4-results_50305442.mol2
14.3476
2;21
BDBM50305443
3KM4-results_50305443.mol2
15.1310
57
BDBM50305444
3KM4-results_50305444.mol2
16.1283
17;79
BDBM50305446
3KM4-results_50305446.mol2
13.1616
31;200
BDBM50305447
3KM4-results_50305447.mol2
13.3615
46;141
BDBM50305448
3KM4-results_50305448.mol2
12.8903
2260
BDBM50305449
3KM4-results_50305449.mol2
14.1303
46;297
BDBM50305450
3KM4-results_50305450.mol2
12.6998
0.18;4
BDBM50305451
3KM4-results_50305451.mol2
12.9449
14;170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 22X from the 3KM4 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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