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Congeneric ligands similar to AHN
Computationally docked structures of congeneric ligands similar to
BDBM7949
. This Compound is an exact match to PDB HET ID
AHN
in crystal structure
2AFW
, and this crystal structure was used to guide the docking calculations.
Protein
2AFW
Reference
AHN
,
BDBM7949
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM7949
2AFW-results_7949.mol2
3.0743
17000;5748;1698
BDBM7950
2AFW-results_7950.mol2
2.7370
560000
BDBM7952
2AFW-results_7952.mol2
2.2376
1530000
BDBM7966
2AFW-results_7966.mol2
2.1633
850000
BDBM7967
2AFW-results_7967.mol2
4.3893
120000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AHN from the 2AFW 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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