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Congeneric ligands similar to IYX
Computationally docked structures of congeneric ligands similar to
BDBM50307334
. This Compound is an exact match to PDB HET ID
IYX
in crystal structure
3LC3
, and this crystal structure was used to guide the docking calculations.
Protein
3LC3
Reference
IYX
,
BDBM50307334
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50307317
3LC3-results_50307317.mol2
8.2134
11300
BDBM50307321
3LC3-results_50307321.mol2
8.3873
21600
BDBM50307334
3LC3-results_50307334.mol2
6.9325
5900
BDBM50307335
3LC3-results_50307335.mol2
6.0098
1900
BDBM50307336
3LC3-results_50307336.mol2
7.6334
3800
BDBM50307337
3LC3-results_50307337.mol2
8.0225
3800
BDBM50307339
3LC3-results_50307339.mol2
7.9397
700
BDBM50307340
3LC3-results_50307340.mol2
7.9542
900
BDBM50307341
3LC3-results_50307341.mol2
7.4161
450
BDBM50307342
3LC3-results_50307342.mol2
8.4498
450
BDBM50307343
3LC3-results_50307343.mol2
8.1992
250
BDBM50307344
3LC3-results_50307344.mol2
8.5299
900
BDBM50307348
3LC3-results_50307348.mol2
7.1468
24200
BDBM50307350
3LC3-results_50307350.mol2
7.6599
7200
BDBM50307351
3LC3-results_50307351.mol2
7.7223
26900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IYX from the 3LC3 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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