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Congeneric ligands similar to NAT
Computationally docked structures of congeneric ligands similar to
BDBM50198309
. This Compound is an exact match to PDB HET ID
NAT
in crystal structure
1Q0B
, and this crystal structure was used to guide the docking calculations.
Protein
1Q0B
Reference
NAT
,
BDBM50198309
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50198309
1Q0B-results_50198309.mol2
7.0694
20730;10000
BDBM50216498
1Q0B-results_50216498.mol2
7.0439
23000;11500
BDBM50216500
1Q0B-results_50216500.mol2
4.1659
4000;5500
BDBM50216505
1Q0B-results_50216505.mol2
4.5261
24000;10000
BDBM50216508
1Q0B-results_50216508.mol2
4.6905
62500;23000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NAT from the 1Q0B 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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