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Congeneric ligands similar to IOC
Computationally docked structures of congeneric ligands similar to
BDBM12020
. This Compound is an exact match to PDB HET ID
IOC
in crystal structure
1I9O
, and this crystal structure was used to guide the docking calculations.
Protein
1I9O
Reference
IOC
,
BDBM12020
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1I9O-results_12013.mol2
3.7694
6
BDBM12015
1I9O-results_12015.mol2
3.6744
3
BDBM12018
1I9O-results_12018.mol2
3.6934
2
BDBM12019
1I9O-results_12019.mol2
3.5965
4
BDBM12020
1I9O-results_12020.mol2
3.5178
4
BDBM12021
1I9O-results_12021.mol2
3.9010
4
BDBM12022
1I9O-results_12022.mol2
3.4155
4
BDBM12023
1I9O-results_12023.mol2
3.4647
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOC from the 1I9O 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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