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Congeneric ligands similar to AL2
Computationally docked structures of congeneric ligands similar to
BDBM11933
. This Compound is an exact match to PDB HET ID
AL2
in crystal structure
1BNT
, and this crystal structure was used to guide the docking calculations.
Protein
1BNT
Reference
AL2
,
BDBM11933
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10885
1BNT-results_10885.mol2
7.5028
3;0.31;0.13
3
0.13;0.09
BDBM11390
1BNT-results_11390.mol2
6.7837
1
BDBM11391
1BNT-results_11391.mol2
6.8287
1
BDBM11392
1BNT-results_11392.mol2
6.4995
1
BDBM11421
1BNT-results_11421.mol2
6.9390
0.11
1
BDBM11422
1BNT-results_11422.mol2
6.6311
0.08
1
BDBM11932
1BNT-results_11932.mol2
5.9609
0.20
BDBM11933
1BNT-results_11933.mol2
6.5429
0.16
BDBM11935
1BNT-results_11935.mol2
5.6817
0.10
BDBM11936
1BNT-results_11936.mol2
7.0966
0.10
BDBM11937
1BNT-results_11937.mol2
6.0059
2
BDBM11938
1BNT-results_11938.mol2
5.1232
0.13
BDBM13056
1BNT-results_13056.mol2
5.9913
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL2 from the 1BNT 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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