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Congeneric ligands similar to UN6
Computationally docked structures of congeneric ligands similar to
BDBM13463
. This Compound is an exact match to PDB HET ID
UN6
in crystal structure
2F70
, and this crystal structure was used to guide the docking calculations.
Protein
2F70
Reference
UN6
,
BDBM13463
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13437
2F70-results_13437.mol2
4.1412
164000
BDBM13439
2F70-results_13439.mol2
3.6188
148000
BDBM13443
2F70-results_13443.mol2
8.8717
64400
BDBM13454
2F70-results_13454.mol2
2.8236
224800
BDBM13455
2F70-results_13455.mol2
3.0612
198000
BDBM13457
2F70-results_13457.mol2
2.2901
146000
BDBM13463
2F70-results_13463.mol2
13.2500
33500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN6 from the 2F70 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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