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Congeneric ligands similar to 373
Computationally docked structures of congeneric ligands similar to
BDBM50195206
. This Compound is an exact match to PDB HET ID
373
in crystal structure
2HXQ
, and this crystal structure was used to guide the docking calculations.
Protein
2HXQ
Reference
373
,
BDBM50195206
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50195198
2HXQ-results_50195198.mol2
8.0351
0.70
BDBM50195202
2HXQ-results_50195202.mol2
7.7824
14
BDBM50195203
2HXQ-results_50195203.mol2
7.2466
190
BDBM50195206
2HXQ-results_50195206.mol2
7.5161
140
BDBM50195207
2HXQ-results_50195207.mol2
7.4062
5
BDBM50195209
2HXQ-results_50195209.mol2
8.3664
1
BDBM50195212
2HXQ-results_50195212.mol2
7.2981
3
BDBM50195219
2HXQ-results_50195219.mol2
7.4914
580
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 373 from the 2HXQ 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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