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Congeneric ligands similar to AL7
Computationally docked structures of congeneric ligands similar to
BDBM11937
. This Compound is an exact match to PDB HET ID
AL7
in crystal structure
1BNV
, and this crystal structure was used to guide the docking calculations.
Protein
1BNV
Reference
AL7
,
BDBM11937
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10885
1BNV-results_10885.mol2
7.8843
3;0.31;0.13
3
0.13;0.09
BDBM11391
1BNV-results_11391.mol2
5.1034
1
BDBM11392
1BNV-results_11392.mol2
6.4257
1
BDBM11421
1BNV-results_11421.mol2
5.0176
0.11
1
BDBM11425
1BNV-results_11425.mol2
5.0455
0.16
0.60
BDBM11932
1BNV-results_11932.mol2
5.4086
0.20
BDBM11933
1BNV-results_11933.mol2
4.8820
0.16
BDBM11934
1BNV-results_11934.mol2
7.3632
0.32
BDBM11935
1BNV-results_11935.mol2
4.6583
0.10
BDBM11936
1BNV-results_11936.mol2
6.3066
0.10
BDBM11937
1BNV-results_11937.mol2
7.1816
2
BDBM13056
1BNV-results_13056.mol2
8.5452
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL7 from the 1BNV 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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