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Congeneric ligands similar to RCO
Computationally docked structures of congeneric ligands similar to
BDBM26189
. This Compound is an exact match to PDB HET ID
RCO
in crystal structure
4E49
, and this crystal structure was used to guide the docking calculations.
Protein
4E49
Reference
RCO
,
BDBM26189
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26187
4E49-results_26187.mol2
3.3830
5500;5600;7400
BDBM26188
4E49-results_26188.mol2
3.4459
9900;9920;11400;9910
BDBM26189
4E49-results_26189.mol2
3.1467
7700;9400
BDBM26190
4E49-results_26190.mol2
1.9970
90;100
BDBM26195
4E49-results_26195.mol2
0.0325
752000
BDBM50031472
4E49-results_50031472.mol2
2.8918
520;540
BDBM50240369
4E49-results_50240369.mol2
2.8556
2980;2940
BDBM50240430
4E49-results_50240430.mol2
2.4625
113500
BDBM50336488
4E49-results_50336488.mol2
4.3587
500
BDBM50336489
4E49-results_50336489.mol2
2.8925
1430
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RCO from the 4E49 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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