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Congeneric ligands similar to 3CZ
Computationally docked structures of congeneric ligands similar to
BDBM32573
. This Compound is an exact match to PDB HET ID
3CZ
in crystal structure
3CZR
, and this crystal structure was used to guide the docking calculations.
Protein
3CZR
Reference
3CZ
,
BDBM32573
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM32551
3CZR-results_32551.mol2
5.2073
>1000
BDBM32556
3CZR-results_32556.mol2
7.0201
15
BDBM32557
3CZR-results_32557.mol2
7.3687
32
BDBM32558
3CZR-results_32558.mol2
7.1057
95
BDBM32559
3CZR-results_32559.mol2
7.3457
106
BDBM32560
3CZR-results_32560.mol2
6.8036
37
BDBM32561
3CZR-results_32561.mol2
6.6405
10
BDBM32562
3CZR-results_32562.mol2
6.7426
87
BDBM32563
3CZR-results_32563.mol2
7.0308
390
BDBM32564
3CZR-results_32564.mol2
7.0803
42
BDBM32565
3CZR-results_32565.mol2
7.2483
234
BDBM32567
3CZR-results_32567.mol2
5.8829
9
BDBM32571
3CZR-results_32571.mol2
6.8901
11
BDBM32572
3CZR-results_32572.mol2
5.7074
9
BDBM32573
3CZR-results_32573.mol2
6.9478
3
BDBM32574
3CZR-results_32574.mol2
6.7197
29
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3CZ from the 3CZR 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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