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Congeneric ligands similar to RUG
Computationally docked structures of congeneric ligands similar to
BDBM50306548
. This Compound is an exact match to PDB HET ID
RUG
in crystal structure
3G2I
, and this crystal structure was used to guide the docking calculations.
Protein
3G2I
Reference
RUG
,
BDBM50306548
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50306548
3G2I-results_50306548.mol2
9.4997
26000;14000
BDBM50306549
3G2I-results_50306549.mol2
9.5645
151000;162000
BDBM50306550
3G2I-results_50306550.mol2
10.0682
16000;36000
BDBM50306551
3G2I-results_50306551.mol2
10.3147
625000
BDBM50306552
3G2I-results_50306552.mol2
8.9693
500000
BDBM50306553
3G2I-results_50306553.mol2
8.5727
350000
BDBM50306554
3G2I-results_50306554.mol2
10.4179
600000
BDBM50306555
3G2I-results_50306555.mol2
5.7842
670000
BDBM50306559
3G2I-results_50306559.mol2
9.4486
780000
BDBM50306560
3G2I-results_50306560.mol2
4.7353
400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RUG from the 3G2I 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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