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Congeneric ligands similar to S53
Computationally docked structures of congeneric ligands similar to
BDBM50353000
. This Compound is an exact match to PDB HET ID
S53
in crystal structure
3SFC
, and this crystal structure was used to guide the docking calculations.
Protein
3SFC
Reference
S53
,
BDBM50353000
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329030
3SFC-results_50329030.mol2
14.9890
1350
BDBM50329031
3SFC-results_50329031.mol2
14.0447
2
BDBM50329032
3SFC-results_50329032.mol2
15.7753
6
BDBM50329045
3SFC-results_50329045.mol2
13.8118
11
BDBM50352907
3SFC-results_50352907.mol2
14.5264
24
BDBM50352908
3SFC-results_50352908.mol2
14.5053
73
BDBM50352915
3SFC-results_50352915.mol2
14.4980
123
BDBM50352992
3SFC-results_50352992.mol2
14.4766
494
BDBM50352993
3SFC-results_50352993.mol2
14.6288
27
BDBM50352994
3SFC-results_50352994.mol2
14.9514
112
BDBM50352998
3SFC-results_50352998.mol2
14.7990
320
BDBM50352999
3SFC-results_50352999.mol2
15.1894
423
BDBM50353000
3SFC-results_50353000.mol2
15.3106
3;226;192
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S53 from the 3SFC 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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