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Congeneric ligands similar to S3P
Computationally docked structures of congeneric ligands similar to
BDBM50280242
. This Compound is an exact match to PDB HET ID
S3P
in crystal structure
1G6T
, and this crystal structure was used to guide the docking calculations.
Protein
1G6T
Reference
S3P
,
BDBM50280242
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50280240
1G6T-results_50280240.mol2
21.3736
15
BDBM50280241
1G6T-results_50280241.mol2
15.2106
90000;85000
BDBM50280242
1G6T-results_50280242.mol2
15.2756
7000;8000
BDBM50281341
1G6T-results_50281341.mol2
20.7882
1000
BDBM50281343
1G6T-results_50281343.mol2
20.4341
1500
BDBM50281988
1G6T-results_50281988.mol2
15.3698
7000
BDBM50281990
1G6T-results_50281990.mol2
20.8993
1000
BDBM50281993
1G6T-results_50281993.mol2
20.4059
1500
100000
BDBM50281995
1G6T-results_50281995.mol2
11.1573
7500000
BDBM50281998
1G6T-results_50281998.mol2
9.7813
>90000000
BDBM50283578
1G6T-results_50283578.mol2
18.8353
1500
100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S3P from the 1G6T 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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