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Congeneric ligands similar to 2CA
Computationally docked structures of congeneric ligands similar to
BDBM19769
. This Compound is an exact match to PDB HET ID
2CA
in crystal structure
1NLJ
, and this crystal structure was used to guide the docking calculations.
Protein
1NLJ
Reference
2CA
,
BDBM19769
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19769
1NLJ-results_19769.mol2
8.0221
70;80
BDBM19770
1NLJ-results_19770.mol2
9.2415
0.01
BDBM19771
1NLJ-results_19771.mol2
8.7839
2
BDBM19774
1NLJ-results_19774.mol2
8.0994
29
BDBM19775
1NLJ-results_19775.mol2
8.2745
0.14
BDBM19777
1NLJ-results_19777.mol2
4.4964
5
BDBM19778
1NLJ-results_19778.mol2
8.2722
0.50
BDBM19779
1NLJ-results_19779.mol2
8.8448
3
BDBM19781
1NLJ-results_19781.mol2
3.7525
4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2CA from the 1NLJ 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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