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Congeneric ligands similar to 527
Computationally docked structures of congeneric ligands similar to
BDBM50219566
. This Compound is an exact match to PDB HET ID
527
in crystal structure
2QBP
, and this crystal structure was used to guide the docking calculations.
Protein
2QBP
Reference
527
,
BDBM50219566
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50219565
2QBP-results_50219565.mol2
13.0817
6
BDBM50219566
2QBP-results_50219566.mol2
13.0992
4
BDBM50219567
2QBP-results_50219567.mol2
13.4469
4
BDBM50219572
2QBP-results_50219572.mol2
12.4195
55
BDBM50219575
2QBP-results_50219575.mol2
13.7864
5
BDBM50219576
2QBP-results_50219576.mol2
13.2937
10
BDBM50219577
2QBP-results_50219577.mol2
14.2007
2
BDBM50219580
2QBP-results_50219580.mol2
12.5130
38
BDBM50219583
2QBP-results_50219583.mol2
12.5559
14
BDBM50219584
2QBP-results_50219584.mol2
13.7472
2
BDBM50219586
2QBP-results_50219586.mol2
13.6228
6
BDBM50219588
2QBP-results_50219588.mol2
14.2709
1
BDBM50219592
2QBP-results_50219592.mol2
12.5406
74
BDBM50219596
2QBP-results_50219596.mol2
12.2166
44
BDBM50219602
2QBP-results_50219602.mol2
13.7056
2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 527 from the 2QBP 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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