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Congeneric ligands similar to 529
Computationally docked structures of congeneric ligands similar to
BDBM7114
. This Compound is an exact match to PDB HET ID
529
in crystal structure
2BPM
, and this crystal structure was used to guide the docking calculations.
Protein
2BPM
Reference
529
,
BDBM7114
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7096
2BPM-results_7096.mol2
2.8616
>10000
BDBM7098
2BPM-results_7098.mol2
6.4250
84
BDBM7099
2BPM-results_7099.mol2
6.2333
6000
BDBM7100
2BPM-results_7100.mol2
6.4227
2500
BDBM7101
2BPM-results_7101.mol2
6.9386
37
BDBM7102
2BPM-results_7102.mol2
7.0225
240
BDBM7104
2BPM-results_7104.mol2
7.0996
150
BDBM7108
2BPM-results_7108.mol2
6.9118
37
BDBM7109
2BPM-results_7109.mol2
7.3051
77
BDBM7114
2BPM-results_7114.mol2
6.9450
11
BDBM7115
2BPM-results_7115.mol2
6.6716
73
BDBM7122
2BPM-results_7122.mol2
7.1165
200
BDBM7123
2BPM-results_7123.mol2
6.9191
80
BDBM7153
2BPM-results_7153.mol2
5.3432
48
BDBM7158
2BPM-results_7158.mol2
6.0130
56
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 529 from the 2BPM 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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