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Congeneric ligands similar to QL2
Computationally docked structures of congeneric ligands similar to
BDBM50303420
. This Compound is an exact match to PDB HET ID
QL2
in crystal structure
3I06
, and this crystal structure was used to guide the docking calculations.
Protein
3I06
Reference
QL2
,
BDBM50303420
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50303420
3I06-results_50303420.mol2
2.8421
0.20;10
BDBM50303421
3I06-results_50303421.mol2
1.6964
0.40;18
BDBM50303422
3I06-results_50303422.mol2
1.8313
0.30;40
BDBM50303436
3I06-results_50303436.mol2
3.3078
13
BDBM50303437
3I06-results_50303437.mol2
3.4062
18
BDBM50303438
3I06-results_50303438.mol2
3.4222
50
BDBM50303439
3I06-results_50303439.mol2
1.9906
63
BDBM50303440
3I06-results_50303440.mol2
2.3657
71
BDBM50303441
3I06-results_50303441.mol2
3.1058
251
BDBM50303442
3I06-results_50303442.mol2
3.2887
316
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of QL2 from the 3I06 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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