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Congeneric ligands similar to 422
Computationally docked structures of congeneric ligands similar to
BDBM50195215
. This Compound is an exact match to PDB HET ID
422
in crystal structure
2HXL
, and this crystal structure was used to guide the docking calculations.
Protein
2HXL
Reference
422
,
BDBM50195215
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM12113
2HXL-results_12113.mol2
4.9639
17
BDBM12114
2HXL-results_12114.mol2
4.5560
120
BDBM12115
2HXL-results_12115.mol2
4.0606
640
BDBM12116
2HXL-results_12116.mol2
4.6408
30
BDBM12123
2HXL-results_12123.mol2
5.1130
59
BDBM12124
2HXL-results_12124.mol2
5.3657
12
BDBM12125
2HXL-results_12125.mol2
4.5211
48
BDBM12126
2HXL-results_12126.mol2
5.4015
3
BDBM12127
2HXL-results_12127.mol2
4.6322
30
BDBM12128
2HXL-results_12128.mol2
5.0359
110
BDBM12129
2HXL-results_12129.mol2
4.3777
34
BDBM12130
2HXL-results_12130.mol2
3.8759
45
BDBM12131
2HXL-results_12131.mol2
6.6136
0.30
BDBM12134
2HXL-results_12134.mol2
6.5077
0.25
BDBM50195215
2HXL-results_50195215.mol2
8.6022
12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 422 from the 2HXL 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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