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Congeneric ligands similar to 07S
Computationally docked structures of congeneric ligands similar to
BDBM50379625
. This Compound is an exact match to PDB HET ID
07S
in crystal structure
3TKH
, and this crystal structure was used to guide the docking calculations.
Protein
3TKH
Reference
07S
,
BDBM50379625
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50379623
3TKH-results_50379623.mol2
7.6156
19
BDBM50379625
3TKH-results_50379625.mol2
6.0714
47
BDBM50379628
3TKH-results_50379628.mol2
7.5349
37
BDBM50379629
3TKH-results_50379629.mol2
6.7747
29
BDBM50379631
3TKH-results_50379631.mol2
6.6172
21
BDBM50379632
3TKH-results_50379632.mol2
8.4828
8
BDBM50379633
3TKH-results_50379633.mol2
8.4864
37
BDBM50379636
3TKH-results_50379636.mol2
7.7398
5
BDBM50379747
3TKH-results_50379747.mol2
7.4789
49
BDBM50379748
3TKH-results_50379748.mol2
7.3052
206
BDBM50379750
3TKH-results_50379750.mol2
6.9714
520
BDBM50379758
3TKH-results_50379758.mol2
6.6578
35
BDBM50379759
3TKH-results_50379759.mol2
6.6612
440
BDBM50379762
3TKH-results_50379762.mol2
8.6233
35
BDBM50379769
3TKH-results_50379769.mol2
9.3865
12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 07S from the 3TKH 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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