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Congeneric ligands similar to 073
Computationally docked structures of congeneric ligands similar to
BDBM13814
. This Compound is an exact match to PDB HET ID
073
in crystal structure
2FJN
, and this crystal structure was used to guide the docking calculations.
Protein
2FJN
Reference
073
,
BDBM13814
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13593
2FJN-results_13593.mol2
11.2927
8040
BDBM13595
2FJN-results_13595.mol2
15.1423
16;120
BDBM13596
2FJN-results_13596.mol2
15.2266
13;120
BDBM13598
2FJN-results_13598.mol2
15.0733
38;1600
BDBM13599
2FJN-results_13599.mol2
15.5453
3;240
BDBM50142323
2FJN-results_50142323.mol2
10.4062
160;5
BDBM50142328
2FJN-results_50142328.mol2
15.4806
11;84
BDBM50142334
2FJN-results_50142334.mol2
14.0159
4070;98
BDBM50142335
2FJN-results_50142335.mol2
12.8120
16;120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 073 from the 2FJN 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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