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Congeneric ligands similar to 730
Computationally docked structures of congeneric ligands similar to
BDBM23902
. This Compound is an exact match to PDB HET ID
730
in crystal structure
2GV6
, and this crystal structure was used to guide the docking calculations.
Protein
2GV6
Reference
730
,
BDBM23902
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM23877
2GV6-results_23877.mol2
10.8032
44
BDBM23880
2GV6-results_23880.mol2
10.5195
210
BDBM23882
2GV6-results_23882.mol2
9.8271
340
BDBM23901
2GV6-results_23901.mol2
7.2647
110
BDBM23902
2GV6-results_23902.mol2
8.7305
46
BDBM23903
2GV6-results_23903.mol2
9.1077
72
BDBM23904
2GV6-results_23904.mol2
10.0443
88
BDBM23905
2GV6-results_23905.mol2
9.1700
89
BDBM23906
2GV6-results_23906.mol2
8.6150
160
BDBM23907
2GV6-results_23907.mol2
10.7668
42
BDBM23908
2GV6-results_23908.mol2
8.3452
120
BDBM23909
2GV6-results_23909.mol2
9.4250
45
BDBM23910
2GV6-results_23910.mol2
10.2165
38
BDBM23912
2GV6-results_23912.mol2
10.0921
53
BDBM23913
2GV6-results_23913.mol2
10.1580
9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 730 from the 2GV6 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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