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Congeneric ligands similar to D16
Computationally docked structures of congeneric ligands similar to
BDBM18795
. This Compound is an exact match to PDB HET ID
D16
in crystal structure
1I00
, and this crystal structure was used to guide the docking calculations.
Protein
1I00
Reference
D16
,
BDBM18795
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50005862
1I00-results_50005862.mol2
6.1015
68
BDBM50008294
1I00-results_50008294.mol2
8.6936
10;36;100;150;55;85
BDBM50017081
1I00-results_50017081.mol2
4.6579
5700
BDBM50023904
1I00-results_50023904.mol2
2.0676
290
BDBM50028408
1I00-results_50028408.mol2
9.0328
180
BDBM50040860
1I00-results_50040860.mol2
2.8179
1
BDBM50040864
1I00-results_50040864.mol2
7.4772
22
BDBM50326712
1I00-results_50326712.mol2
6.4346
1
BDBM50350768
1I00-results_50350768.mol2
4.2707
260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D16 from the 1I00 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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