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Congeneric ligands similar to INW
Computationally docked structures of congeneric ligands similar to
BDBM12017
. This Compound is an exact match to PDB HET ID
INW
in crystal structure
1I9M
, and this crystal structure was used to guide the docking calculations.
Protein
1I9M
Reference
INW
,
BDBM12017
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12013
1I9M-results_12013.mol2
5.5200
6
BDBM12014
1I9M-results_12014.mol2
5.5227
2
BDBM12015
1I9M-results_12015.mol2
5.0780
3
BDBM12016
1I9M-results_12016.mol2
5.2171
2
BDBM12017
1I9M-results_12017.mol2
5.3841
3
BDBM12018
1I9M-results_12018.mol2
5.5647
2
BDBM12019
1I9M-results_12019.mol2
5.2943
4
BDBM12020
1I9M-results_12020.mol2
5.5831
4
BDBM12021
1I9M-results_12021.mol2
5.2253
4
BDBM12022
1I9M-results_12022.mol2
4.9694
4
BDBM12023
1I9M-results_12023.mol2
5.1723
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INW from the 1I9M 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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