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Congeneric ligands similar to A09
Computationally docked structures of congeneric ligands similar to
BDBM11372
. This Compound is an exact match to PDB HET ID
A09
in crystal structure
3T5U
, and this crystal structure was used to guide the docking calculations.
Protein
3T5U
Reference
A09
,
BDBM11372
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11372
3T5U-results_11372.mol2
5.1685
26
BDBM11373
3T5U-results_11373.mol2
5.1512
19
BDBM11374
3T5U-results_11374.mol2
4.2077
21
BDBM11375
3T5U-results_11375.mol2
4.1291
18
BDBM11376
3T5U-results_11376.mol2
3.8124
13
BDBM11377
3T5U-results_11377.mol2
4.4027
70
BDBM11383
3T5U-results_11383.mol2
4.4650
37
BDBM11385
3T5U-results_11385.mol2
4.8299
51
BDBM12414
3T5U-results_12414.mol2
5.2869
305
660;1149700;1135300;1790
BDBM50025093
3T5U-results_50025093.mol2
4.6297
18
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A09 from the 3T5U 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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