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Congeneric ligands similar to X8E
Computationally docked structures of congeneric ligands similar to
BDBM50325171
. This Compound is an exact match to PDB HET ID
X8E
in crystal structure
2X8E
, and this crystal structure was used to guide the docking calculations.
Protein
2X8E
Reference
X8E
,
BDBM50325171
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50325143
2X8E-results_50325143.mol2
4.1790
190
BDBM50325144
2X8E-results_50325144.mol2
4.0893
26
BDBM50325145
2X8E-results_50325145.mol2
3.9204
4
BDBM50325149
2X8E-results_50325149.mol2
4.4539
520
BDBM50325159
2X8E-results_50325159.mol2
4.3866
100
BDBM50325160
2X8E-results_50325160.mol2
4.8663
24400
BDBM50325165
2X8E-results_50325165.mol2
4.7637
40
BDBM50325166
2X8E-results_50325166.mol2
4.1474
210
BDBM50325167
2X8E-results_50325167.mol2
5.3038
3490
BDBM50325168
2X8E-results_50325168.mol2
5.4373
40
BDBM50325169
2X8E-results_50325169.mol2
5.1472
10
BDBM50325170
2X8E-results_50325170.mol2
5.9107
690
BDBM50325171
2X8E-results_50325171.mol2
4.3198
14
BDBM50325172
2X8E-results_50325172.mol2
4.2484
120
BDBM50379571
2X8E-results_50379571.mol2
5.1717
50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of X8E from the 2X8E 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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