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Congeneric ligands similar to Q12
Computationally docked structures of congeneric ligands similar to
BDBM50351187
. This Compound is an exact match to PDB HET ID
Q12
in crystal structure
3SR5
, and this crystal structure was used to guide the docking calculations.
Protein
3SR5
Reference
Q12
,
BDBM50351187
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50351174
3SR5-results_50351174.mol2
6.6134
0.03
BDBM50351178
3SR5-results_50351178.mol2
6.3223
0.38
BDBM50351179
3SR5-results_50351179.mol2
6.4655
0.24
BDBM50351182
3SR5-results_50351182.mol2
5.2584
0.13
BDBM50351183
3SR5-results_50351183.mol2
5.1440
3
BDBM50351184
3SR5-results_50351184.mol2
6.1092
0.19
BDBM50351185
3SR5-results_50351185.mol2
5.6974
0.77
BDBM50351186
3SR5-results_50351186.mol2
5.8687
0.66
BDBM50351187
3SR5-results_50351187.mol2
6.9067
0.35
BDBM50351188
3SR5-results_50351188.mol2
5.2256
3
BDBM50351189
3SR5-results_50351189.mol2
5.4100
1
BDBM50351190
3SR5-results_50351190.mol2
5.5377
0.89
BDBM50351193
3SR5-results_50351193.mol2
5.5091
2
BDBM50351195
3SR5-results_50351195.mol2
6.1614
0.85
BDBM50351196
3SR5-results_50351196.mol2
6.4708
0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q12 from the 3SR5 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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