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Congeneric ligands similar to TOP
Computationally docked structures of congeneric ligands similar to
BDBM18069
. This Compound is an exact match to PDB HET ID
TOP
in crystal structure
3FL9
, and this crystal structure was used to guide the docking calculations.
Protein
3FL9
Reference
TOP
,
BDBM18069
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18069
3FL9-results_18069.mol2
5.1546
77300;71000;71400;77000
BDBM18489
3FL9-results_18489.mol2
4.4888
2300
BDBM18491
3FL9-results_18491.mol2
4.7648
4800
BDBM18493
3FL9-results_18493.mol2
4.0079
21200
BDBM18495
3FL9-results_18495.mol2
3.3759
109200
BDBM18496
3FL9-results_18496.mol2
3.7906
29100
BDBM26517
3FL9-results_26517.mol2
2.8448
1700
BDBM26521
3FL9-results_26521.mol2
3.8060
942
BDBM50298803
3FL9-results_50298803.mol2
2.4225
10000
BDBM50329608
3FL9-results_50329608.mol2
2.6270
12700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TOP from the 3FL9 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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