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Congeneric ligands similar to 588
Computationally docked structures of congeneric ligands similar to
BDBM13975
. This Compound is an exact match to PDB HET ID
588
in crystal structure
1ONY
, and this crystal structure was used to guide the docking calculations.
Protein
1ONY
Reference
588
,
BDBM13975
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13967
1ONY-results_13967.mol2
17.1275
>100000
BDBM13968
1ONY-results_13968.mol2
18.0464
9800;9772
BDBM13969
1ONY-results_13969.mol2
17.7178
9100;9120
BDBM13971
1ONY-results_13971.mol2
15.9000
1200
BDBM13972
1ONY-results_13972.mol2
16.7199
1200
BDBM13973
1ONY-results_13973.mol2
15.4853
1500
BDBM13975
1ONY-results_13975.mol2
19.0226
170;251
BDBM15809
1ONY-results_15809.mol2
17.3688
2500
BDBM15810
1ONY-results_15810.mol2
17.4452
3400
BDBM15818
1ONY-results_15818.mol2
16.8994
130;126
BDBM15820
1ONY-results_15820.mol2
19.0178
470;398
BDBM15821
1ONY-results_15821.mol2
18.4110
540
BDBM15822
1ONY-results_15822.mol2
10.4346
1700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 588 from the 1ONY 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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