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Congeneric ligands similar to 213
Computationally docked structures of congeneric ligands similar to
BDBM13599
. This Compound is an exact match to PDB HET ID
213
in crystal structure
1Q6P
, and this crystal structure was used to guide the docking calculations.
Protein
1Q6P
Reference
213
,
BDBM13599
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13593
1Q6P-results_13593.mol2
11.6716
8040
BDBM13595
1Q6P-results_13595.mol2
13.6367
16;120
BDBM13596
1Q6P-results_13596.mol2
13.8307
13;120
BDBM13598
1Q6P-results_13598.mol2
14.6383
38;1600
BDBM13599
1Q6P-results_13599.mol2
14.3731
3;240
BDBM13600
1Q6P-results_13600.mol2
14.3481
10
BDBM13601
1Q6P-results_13601.mol2
14.5687
6
BDBM13602
1Q6P-results_13602.mol2
14.7689
12;220
BDBM50142326
1Q6P-results_50142326.mol2
12.1197
370;74
BDBM50142328
1Q6P-results_50142328.mol2
13.6330
11;84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 213 from the 1Q6P 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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