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Congeneric ligands similar to 214
Computationally docked structures of congeneric ligands similar to
BDBM13602
. This Compound is an exact match to PDB HET ID
214
in crystal structure
1Q6S
, and this crystal structure was used to guide the docking calculations.
Protein
1Q6S
Reference
214
,
BDBM13602
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13595
1Q6S-results_13595.mol2
15.1646
16;120
BDBM13598
1Q6S-results_13598.mol2
14.2542
38;1600
BDBM13599
1Q6S-results_13599.mol2
16.1231
3;240
BDBM13600
1Q6S-results_13600.mol2
16.3444
10
BDBM13601
1Q6S-results_13601.mol2
17.8973
6
BDBM13602
1Q6S-results_13602.mol2
17.5102
12;220
BDBM13603
1Q6S-results_13603.mol2
19.0300
6
BDBM13604
1Q6S-results_13604.mol2
18.6526
5;7;280;5340;58;100;39
BDBM13605
1Q6S-results_13605.mol2
19.4235
11
BDBM50142325
1Q6S-results_50142325.mol2
15.3472
62;20
BDBM50142333
1Q6S-results_50142333.mol2
12.5489
46;650
BDBM50308854
1Q6S-results_50308854.mol2
13.9950
5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 214 from the 1Q6S 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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