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Congeneric ligands similar to RO4
Computationally docked structures of congeneric ligands similar to
BDBM50146631
. This Compound is an exact match to PDB HET ID
RO4
in crystal structure
2TCL
, and this crystal structure was used to guide the docking calculations.
Protein
2TCL
Reference
RO4
,
BDBM50146631
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50071243
2TCL-results_50071243.mol2
6.8759
1890
BDBM50071244
2TCL-results_50071244.mol2
11.6808
51
BDBM50071245
2TCL-results_50071245.mol2
9.8528
225
BDBM50071246
2TCL-results_50071246.mol2
9.8639
112
BDBM50071248
2TCL-results_50071248.mol2
10.5292
57
BDBM50071250
2TCL-results_50071250.mol2
10.2516
11
BDBM50071251
2TCL-results_50071251.mol2
12.6623
96
BDBM50071253
2TCL-results_50071253.mol2
6.1133
4360
BDBM50071255
2TCL-results_50071255.mol2
10.0352
129
BDBM50071256
2TCL-results_50071256.mol2
12.4286
49
BDBM50089194
2TCL-results_50089194.mol2
9.1083
300
1100
BDBM50109170
2TCL-results_50109170.mol2
13.5628
47
BDBM50146631
2TCL-results_50146631.mol2
14.4033
40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RO4 from the 2TCL 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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