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Congeneric ligands similar to BSB
Computationally docked structures of congeneric ligands similar to
BDBM12013
. This Compound is an exact match to PDB HET ID
BSB
in crystal structure
1G4O
, and this crystal structure was used to guide the docking calculations.
Protein
1G4O
Reference
BSB
,
BDBM12013
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1G4O-results_12013.mol2
5.5973
6
BDBM12014
1G4O-results_12014.mol2
5.3412
2
BDBM12015
1G4O-results_12015.mol2
5.0412
3
BDBM12016
1G4O-results_12016.mol2
5.5226
2
BDBM12017
1G4O-results_12017.mol2
5.1720
3
BDBM12018
1G4O-results_12018.mol2
5.1018
2
BDBM12019
1G4O-results_12019.mol2
5.2342
4
BDBM12020
1G4O-results_12020.mol2
5.0282
4
BDBM12021
1G4O-results_12021.mol2
4.7786
4
BDBM12022
1G4O-results_12022.mol2
4.7098
4
BDBM12023
1G4O-results_12023.mol2
4.6155
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BSB from the 1G4O 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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