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Congeneric ligands similar to IOF
Computationally docked structures of congeneric ligands similar to
BDBM12022
. This Compound is an exact match to PDB HET ID
IOF
in crystal structure
1I9Q
, and this crystal structure was used to guide the docking calculations.
Protein
1I9Q
Reference
IOF
,
BDBM12022
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1I9Q-results_12013.mol2
3.7672
6
BDBM12014
1I9Q-results_12014.mol2
3.7839
2
BDBM12015
1I9Q-results_12015.mol2
3.7906
3
BDBM12016
1I9Q-results_12016.mol2
3.9177
2
BDBM12017
1I9Q-results_12017.mol2
3.7815
3
BDBM12018
1I9Q-results_12018.mol2
3.5647
2
BDBM12019
1I9Q-results_12019.mol2
3.3503
4
BDBM12020
1I9Q-results_12020.mol2
3.8303
4
BDBM12021
1I9Q-results_12021.mol2
3.2938
4
BDBM12022
1I9Q-results_12022.mol2
3.3428
4
BDBM12023
1I9Q-results_12023.mol2
3.1254
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOF from the 1I9Q 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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