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Congeneric ligands similar to 234
Computationally docked structures of congeneric ligands similar to
BDBM13990
. This Compound is an exact match to PDB HET ID
234
in crystal structure
1Q1M
, and this crystal structure was used to guide the docking calculations.
Protein
1Q1M
Reference
234
,
BDBM13990
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13990
1Q1M-results_13990.mol2
13.4574
6900;6310;6918;7000
110000;6900
BDBM13991
1Q1M-results_13991.mol2
11.0824
216000
BDBM13992
1Q1M-results_13992.mol2
11.9146
122000
BDBM13993
1Q1M-results_13993.mol2
13.3468
60300;50119
BDBM13994
1Q1M-results_13994.mol2
11.5726
23000;25119
BDBM13995
1Q1M-results_13995.mol2
12.5706
11500;12589
BDBM13997
1Q1M-results_13997.mol2
11.1027
920
BDBM50133280
1Q1M-results_50133280.mol2
12.9891
5700;5754
11000
BDBM50133281
1Q1M-results_50133281.mol2
6.0663
800000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 234 from the 1Q1M 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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