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Congeneric ligands similar to Q19
Computationally docked structures of congeneric ligands similar to
BDBM50351180
. This Compound is an exact match to PDB HET ID
Q19
in crystal structure
3SRQ
, and this crystal structure was used to guide the docking calculations.
Protein
3SRQ
Reference
Q19
,
BDBM50351180
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50351173
3SRQ-results_50351173.mol2
7.6304
0.03
BDBM50351179
3SRQ-results_50351179.mol2
6.9834
0.24
BDBM50351180
3SRQ-results_50351180.mol2
6.7462
0.48
BDBM50351181
3SRQ-results_50351181.mol2
6.0165
4
BDBM50351182
3SRQ-results_50351182.mol2
5.6323
0.13
BDBM50351184
3SRQ-results_50351184.mol2
6.2201
0.19
BDBM50351185
3SRQ-results_50351185.mol2
5.9687
0.77
BDBM50351186
3SRQ-results_50351186.mol2
6.6436
0.66
BDBM50351187
3SRQ-results_50351187.mol2
6.8457
0.35
BDBM50351189
3SRQ-results_50351189.mol2
5.6221
1
BDBM50351190
3SRQ-results_50351190.mol2
5.3192
0.89
BDBM50351191
3SRQ-results_50351191.mol2
4.3345
3
BDBM50351192
3SRQ-results_50351192.mol2
4.5806
9
BDBM50351193
3SRQ-results_50351193.mol2
5.4076
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q19 from the 3SRQ 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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