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Congeneric ligands similar to AL8
Computationally docked structures of congeneric ligands similar to
BDBM11936
. This Compound is an exact match to PDB HET ID
AL8
in crystal structure
1BNM
, and this crystal structure was used to guide the docking calculations.
Protein
1BNM
Reference
AL8
,
BDBM11936
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10885
1BNM-results_10885.mol2
7.4761
3;0.31;0.13
3
0.13;0.09
BDBM11391
1BNM-results_11391.mol2
6.9878
1
BDBM11392
1BNM-results_11392.mol2
6.7340
1
BDBM11421
1BNM-results_11421.mol2
5.4279
0.11
1
BDBM11422
1BNM-results_11422.mol2
5.2982
0.08
1
BDBM11425
1BNM-results_11425.mol2
4.8432
0.16
0.60
BDBM11932
1BNM-results_11932.mol2
4.4438
0.20
BDBM11933
1BNM-results_11933.mol2
4.9009
0.16
BDBM11934
1BNM-results_11934.mol2
6.3807
0.32
BDBM11935
1BNM-results_11935.mol2
4.3614
0.10
BDBM11936
1BNM-results_11936.mol2
5.4925
0.10
BDBM11937
1BNM-results_11937.mol2
5.5772
2
BDBM13056
1BNM-results_13056.mol2
7.7657
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL8 from the 1BNM 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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