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Congeneric ligands similar to 793
Computationally docked structures of congeneric ligands similar to
BDBM50259376
. This Compound is an exact match to PDB HET ID
793
in crystal structure
3FPM
, and this crystal structure was used to guide the docking calculations.
Protein
3FPM
Reference
793
,
BDBM50259376
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50259376
3FPM-results_50259376.mol2
6.7491
8900
BDBM50259377
3FPM-results_50259377.mol2
6.9108
>100000
BDBM50259378
3FPM-results_50259378.mol2
5.7416
88000
BDBM50259379
3FPM-results_50259379.mol2
6.4212
2300
BDBM50259479
3FPM-results_50259479.mol2
6.9909
9300
BDBM50259480
3FPM-results_50259480.mol2
6.5572
33000
BDBM50259481
3FPM-results_50259481.mol2
7.1053
49000
BDBM50259482
3FPM-results_50259482.mol2
7.0377
14000
BDBM50259483
3FPM-results_50259483.mol2
6.8124
380
BDBM50259530
3FPM-results_50259530.mol2
6.8922
8200
BDBM50259531
3FPM-results_50259531.mol2
6.1513
5000
BDBM50259564
3FPM-results_50259564.mol2
6.9298
5300
BDBM50259565
3FPM-results_50259565.mol2
6.7690
>100000
BDBM50259566
3FPM-results_50259566.mol2
6.3868
>100000
BDBM50259599
3FPM-results_50259599.mol2
6.1089
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 793 from the 3FPM 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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