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Congeneric ligands similar to P9B
Computationally docked structures of congeneric ligands similar to
BDBM50146756
. This Compound is an exact match to PDB HET ID
P9B
in crystal structure
3N0N
, and this crystal structure was used to guide the docking calculations.
Protein
3N0N
Reference
P9B
,
BDBM50146756
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16654
3N0N-results_16654.mol2
5.2789
240;3730
BDBM54376
3N0N-results_54376.mol2
5.3301
781
BDBM50146756
3N0N-results_50146756.mol2
3.1704
50;8
BDBM50334354
3N0N-results_50334354.mol2
4.7165
960;96
BDBM50334355
3N0N-results_50334355.mol2
4.9043
1290
BDBM50334356
3N0N-results_50334356.mol2
4.4500
2634
BDBM50334362
3N0N-results_50334362.mol2
5.0201
5005
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P9B from the 3N0N 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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