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Congeneric ligands similar to 283
Computationally docked structures of congeneric ligands similar to
BDBM26544
. This Compound is an exact match to PDB HET ID
283
in crystal structure
2OI0
, and this crystal structure was used to guide the docking calculations.
Protein
2OI0
Reference
283
,
BDBM26544
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM26542
2OI0-results_26542.mol2
5.8763
13
BDBM26543
2OI0-results_26543.mol2
6.9648
28
BDBM26544
2OI0-results_26544.mol2
7.0220
33
BDBM26545
2OI0-results_26545.mol2
6.7151
55
BDBM26546
2OI0-results_26546.mol2
7.1962
530
BDBM26547
2OI0-results_26547.mol2
8.4604
3400
BDBM26548
2OI0-results_26548.mol2
6.4157
11
BDBM26549
2OI0-results_26549.mol2
8.0133
5
BDBM26550
2OI0-results_26550.mol2
8.4784
10
BDBM26551
2OI0-results_26551.mol2
6.8490
56
BDBM26552
2OI0-results_26552.mol2
7.3903
27
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 283 from the 2OI0 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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