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PubMed code 17189686

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50201426
PNG
(dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-c...)
Show SMILES NC[C@H]1CC[C@]2(CC1)OO[C@@]1(O2)C2CC3CC(C2)CC1C3 |w:14.15,16.18,12.14,19.21,wU:10.10,5.8,2.1,TLB:17:12:15.16.18:20,THB:11:10:15.16.18:20,9:10:15.16.18:20,10:12:15:18.19.20,10:19:15:13.17.12,TEB:17:16:20:13.12.10,18:19:13:15.16.17,(13.45,-13.89,;13.42,-12.35,;12.07,-11.6,;10.75,-12.4,;9.41,-11.66,;9.37,-10.12,;10.69,-9.32,;12.04,-10.06,;9.17,-8.58,;7.66,-8.3,;6.92,-9.66,;7.98,-10.78,;5.82,-10.73,;4.59,-9.98,;4.01,-8.7,;2.26,-8.74,;3.61,-9.51,;4.2,-10.91,;4.73,-8.39,;6.34,-8.26,;5.06,-7.64,)|
Show InChI InChI=1S/C17H27NO3/c18-10-11-1-3-16(4-2-11)19-17(21-20-16)14-6-12-5-13(8-14)9-15(17)7-12/h11-15H,1-10,18H2/t11-,12?,13?,14?,15?,16+,17-
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Similars
Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of hERG by patch clamp assay

Bioorg Med Chem Lett 17: 1260-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.007
BindingDB Entry DOI: 10.7270/Q2N017B8
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50201425
PNG
(2-({dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1...)
Show SMILES NC(=O)CNC[C@H]1CC[C@]2(CC1)OO[C@@]1(O2)C2CC3CC(C2)CC1C3 |w:18.19,20.22,16.18,23.25,wU:14.14,9.12,6.5,TLB:21:16:19.20.22:24,THB:15:14:19.20.22:24,13:14:19.20.22:24,14:16:19:22.23.24,14:23:19:17.21.16,TEB:21:20:24:17.16.14,22:23:17:19.20.21,(25.77,-11.15,;27.09,-10.36,;28.44,-11.11,;27.07,-8.82,;25.73,-8.06,;25.71,-6.52,;24.36,-5.77,;23.04,-6.56,;21.7,-5.81,;21.68,-4.27,;23,-3.47,;24.34,-4.23,;21.49,-2.73,;19.98,-2.44,;19.23,-3.79,;20.28,-4.92,;18.12,-4.85,;16.9,-4.09,;16.32,-2.81,;14.58,-2.84,;15.92,-3.62,;16.5,-5.02,;17.05,-2.51,;18.66,-2.39,;17.38,-1.76,)|
Show InChI InChI=1S/C19H30N2O4/c20-17(22)11-21-10-12-1-3-18(4-2-12)23-19(25-24-18)15-6-13-5-14(8-15)9-16(19)7-13/h12-16,21H,1-11H2,(H2,20,22)/t12-,13?,14?,15?,16?,18+,19-
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PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of hERG by patch clamp assay

Bioorg Med Chem Lett 17: 1260-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.007
BindingDB Entry DOI: 10.7270/Q2N017B8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%