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Congeneric ligands similar to SG1
Computationally docked structures of congeneric ligands similar to
BDBM13073
. This Compound is an exact match to PDB HET ID
SG1
in crystal structure
1KWQ
, and this crystal structure was used to guide the docking calculations.
Protein
1KWQ
Reference
SG1
,
BDBM13073
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13073
1KWQ-results_13073.mol2
3.0888
0.62
BDBM16646
1KWQ-results_16646.mol2
2.2353
227
BDBM16648
1KWQ-results_16648.mol2
3.2182
214
BDBM50157954
1KWQ-results_50157954.mol2
5.0632
265
BDBM50157956
1KWQ-results_50157956.mol2
5.4463
104
BDBM50345208
1KWQ-results_50345208.mol2
3.0337
2810
BDBM50345214
1KWQ-results_50345214.mol2
3.8576
104
BDBM50345215
1KWQ-results_50345215.mol2
3.2629
10
BDBM50345216
1KWQ-results_50345216.mol2
4.5661
10
BDBM50345218
1KWQ-results_50345218.mol2
2.5146
339
BDBM50345221
1KWQ-results_50345221.mol2
2.7881
3500
BDBM50345222
1KWQ-results_50345222.mol2
3.7923
321
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SG1 from the 1KWQ 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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