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Congeneric ligands similar to BL1
Computationally docked structures of congeneric ligands similar to
BDBM25901
. This Compound is an exact match to PDB HET ID
BL1
in crystal structure
3BL1
, and this crystal structure was used to guide the docking calculations.
Protein
3BL1
Reference
BL1
,
BDBM25901
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM25898
3BL1-results_25898.mol2
4.9557
1260
BDBM25901
3BL1-results_25901.mol2
5.1406
300;200;530;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BL1 from the 3BL1 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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