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Congeneric ligands similar to P27
Computationally docked structures of congeneric ligands similar to
BDBM13596
. This Compound is an exact match to PDB HET ID
P27
in crystal structure
1Q6M
, and this crystal structure was used to guide the docking calculations.
Protein
1Q6M
Reference
P27
,
BDBM13596
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13593
1Q6M-results_13593.mol2
12.1159
8040
BDBM13595
1Q6M-results_13595.mol2
16.3917
16;120
BDBM13596
1Q6M-results_13596.mol2
16.6855
13;120
BDBM13598
1Q6M-results_13598.mol2
15.0788
38;1600
BDBM13599
1Q6M-results_13599.mol2
14.9359
3;240
BDBM13815
1Q6M-results_13815.mol2
10.0133
109;49;460
BDBM50142323
1Q6M-results_50142323.mol2
14.9970
160;5
BDBM50142326
1Q6M-results_50142326.mol2
12.2911
370;74
BDBM50142328
1Q6M-results_50142328.mol2
16.3782
11;84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P27 from the 1Q6M 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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