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Congeneric ligands similar to YDI
Computationally docked structures of congeneric ligands similar to
BDBM50243333
. This Compound is an exact match to PDB HET ID
YDI
in crystal structure
2YDI
, and this crystal structure was used to guide the docking calculations.
Protein
2YDI
Reference
YDI
,
BDBM50243333
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50243332
2YDI-results_50243332.mol2
6.5711
50
BDBM50243333
2YDI-results_50243333.mol2
5.4423
150
BDBM50243334
2YDI-results_50243334.mol2
5.2251
360
BDBM50243368
2YDI-results_50243368.mol2
5.6681
230
BDBM50243369
2YDI-results_50243369.mol2
5.5841
230
BDBM50243370
2YDI-results_50243370.mol2
4.6539
23000
BDBM50243371
2YDI-results_50243371.mol2
4.6810
4100
BDBM50243372
2YDI-results_50243372.mol2
4.3381
6700
BDBM50243419
2YDI-results_50243419.mol2
3.8503
5000
BDBM50243420
2YDI-results_50243420.mol2
3.7723
2600
BDBM50243424
2YDI-results_50243424.mol2
5.5662
29
BDBM50243472
2YDI-results_50243472.mol2
5.4153
100
BDBM50243473
2YDI-results_50243473.mol2
7.2256
100
BDBM50243530
2YDI-results_50243530.mol2
6.6506
35
BDBM50243531
2YDI-results_50243531.mol2
7.3330
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDI from the 2YDI 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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