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Congeneric ligands similar to AL3
Computationally docked structures of congeneric ligands similar to
BDBM11932
. This Compound is an exact match to PDB HET ID
AL3
in crystal structure
1BNU
, and this crystal structure was used to guide the docking calculations.
Protein
1BNU
Reference
AL3
,
BDBM11932
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10885
1BNU-results_10885.mol2
4.8094
3;0.31;0.13
3
0.13;0.09
BDBM11392
1BNU-results_11392.mol2
3.6339
1
BDBM11932
1BNU-results_11932.mol2
2.8669
0.20
BDBM11933
1BNU-results_11933.mol2
4.2755
0.16
BDBM11934
1BNU-results_11934.mol2
4.4520
0.32
BDBM11935
1BNU-results_11935.mol2
4.2929
0.10
BDBM11936
1BNU-results_11936.mol2
3.6089
0.10
BDBM11937
1BNU-results_11937.mol2
4.6123
2
BDBM13056
1BNU-results_13056.mol2
4.0650
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL3 from the 1BNU 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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