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Congeneric ligands similar to J43
Computationally docked structures of congeneric ligands similar to
BDBM50329763
. This Compound is an exact match to PDB HET ID
J43
in crystal structure
3MHO
, and this crystal structure was used to guide the docking calculations.
Protein
3MHO
Reference
J43
,
BDBM50329763
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10873
3MHO-results_10873.mol2
3.1008
33;30;91;12;83300000;0.08
89
BDBM50329759
3MHO-results_50329759.mol2
3.1080
90;170
BDBM50329760
3MHO-results_50329760.mol2
3.7788
70;220
BDBM50329761
3MHO-results_50329761.mol2
3.7077
170
BDBM50329762
3MHO-results_50329762.mol2
3.8614
420
BDBM50329763
3MHO-results_50329763.mol2
3.2960
170;320
BDBM50329764
3MHO-results_50329764.mol2
3.4018
24;43
BDBM50329765
3MHO-results_50329765.mol2
1.4970
110;350
BDBM50329766
3MHO-results_50329766.mol2
5.5543
170
BDBM50329769
3MHO-results_50329769.mol2
6.0998
100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J43 from the 3MHO 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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