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Congeneric ligands similar to Q27
Computationally docked structures of congeneric ligands similar to
BDBM50351174
. This Compound is an exact match to PDB HET ID
Q27
in crystal structure
3SRW
, and this crystal structure was used to guide the docking calculations.
Protein
3SRW
Reference
Q27
,
BDBM50351174
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50351173
3SRW-results_50351173.mol2
8.1239
0.03
BDBM50351174
3SRW-results_50351174.mol2
7.6426
0.03
BDBM50351176
3SRW-results_50351176.mol2
5.6515
0.30
BDBM50351177
3SRW-results_50351177.mol2
7.3767
0.61
BDBM50351178
3SRW-results_50351178.mol2
6.7911
0.38
BDBM50351179
3SRW-results_50351179.mol2
7.6035
0.24
BDBM50351183
3SRW-results_50351183.mol2
5.2957
3
BDBM50351185
3SRW-results_50351185.mol2
6.0492
0.77
BDBM50351187
3SRW-results_50351187.mol2
5.9621
0.35
BDBM50351190
3SRW-results_50351190.mol2
5.8544
0.89
BDBM50351193
3SRW-results_50351193.mol2
5.6772
2
BDBM50351196
3SRW-results_50351196.mol2
6.5880
0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q27 from the 3SRW 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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