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Congeneric ligands similar to IZB
Computationally docked structures of congeneric ligands similar to
BDBM13475
. This Compound is an exact match to PDB HET ID
IZB
in crystal structure
2CNH
, and this crystal structure was used to guide the docking calculations.
Protein
2CNH
Reference
IZB
,
BDBM13475
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13475
2CNH-results_13475.mol2
10.6505
59
BDBM13496
2CNH-results_13496.mol2
8.0510
80
BDBM13498
2CNH-results_13498.mol2
5.8107
100
BDBM13499
2CNH-results_13499.mol2
7.5433
110
BDBM13500
2CNH-results_13500.mol2
7.2032
120
BDBM13501
2CNH-results_13501.mol2
6.8334
120
BDBM13505
2CNH-results_13505.mol2
8.5679
220
BDBM13506
2CNH-results_13506.mol2
8.7563
300
BDBM50189642
2CNH-results_50189642.mol2
10.5934
32
BDBM50189649
2CNH-results_50189649.mol2
10.5509
45
BDBM50189658
2CNH-results_50189658.mol2
6.7630
48
BDBM50189660
2CNH-results_50189660.mol2
8.9293
94
BDBM50189677
2CNH-results_50189677.mol2
9.6433
80
BDBM50189681
2CNH-results_50189681.mol2
11.7334
80
BDBM50189685
2CNH-results_50189685.mol2
11.2509
300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZB from the 2CNH 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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