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Congeneric ligands similar to J45
Computationally docked structures of congeneric ligands similar to
BDBM50329759
. This Compound is an exact match to PDB HET ID
J45
in crystal structure
3M40
, and this crystal structure was used to guide the docking calculations.
Protein
3M40
Reference
J45
,
BDBM50329759
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10873
3M40-results_10873.mol2
5.7463
33;30;91;12;83300000;0.08
89
BDBM50329759
3M40-results_50329759.mol2
5.2050
90;170
BDBM50329760
3M40-results_50329760.mol2
5.8732
70;220
BDBM50329763
3M40-results_50329763.mol2
4.7412
170;320
BDBM50329766
3M40-results_50329766.mol2
5.9198
170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J45 from the 3M40 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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