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PubMed code 21905669

Compile data set for download or QSAR
Found 9 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50355118
PNG
(CHEMBL1835609)
Show SMILES OCCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H19N3O3/c19-5-1-2-12-7-15(21-18-12)11-6-14(9-16-8-11)20-10-13-3-4-17-13/h6-9,13,17,19H,1-5,10H2/t13-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor by radioligand displacement assay


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419266
PNG
(CHEMBL1835610)
Show SMILES OCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C13H15N3O3/c17-7-11-4-13(19-16-11)9-3-12(6-14-5-9)18-8-10-1-2-15-10/h3-6,10,15,17H,1-2,7-8H2/t10-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50399425
PNG
(CHEMBL1835611 | CHEMBL1852406)
Show SMILES OCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H17N3O3/c18-4-2-11-6-14(20-17-11)10-5-13(8-15-7-10)19-9-12-1-3-16-12/h5-8,12,16,18H,1-4,9H2/t12-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50355118
PNG
(CHEMBL1835609)
Show SMILES OCCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H19N3O3/c19-5-1-2-12-7-15(21-18-12)11-6-14(9-16-8-11)20-10-13-3-4-17-13/h6-9,13,17,19H,1-5,10H2/t13-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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PDB
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n/an/a 430n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50355118
PNG
(CHEMBL1835609)
Show SMILES OCCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H19N3O3/c19-5-1-2-12-7-15(21-18-12)11-6-14(9-16-8-11)20-10-13-3-4-17-13/h6-9,13,17,19H,1-5,10H2/t13-/m0/s1
PDB

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n/an/an/an/a 36n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liqui...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/an/an/a 290n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liqui...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419266
PNG
(CHEMBL1835610)
Show SMILES OCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C13H15N3O3/c17-7-11-4-13(19-16-11)9-3-12(6-14-5-9)18-8-10-1-2-15-10/h3-6,10,15,17H,1-2,7-8H2/t10-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
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n/an/an/an/a 25n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liqui...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50399425
PNG
(CHEMBL1835611 | CHEMBL1852406)
Show SMILES OCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H17N3O3/c18-4-2-11-6-14(20-17-11)10-5-13(8-15-7-10)19-9-12-1-3-16-12/h5-8,12,16,18H,1-4,9H2/t12-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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n/an/an/an/a 110n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liqui...


J Med Chem 54: 7280-8 (2011)


Article DOI: 10.1021/jm200855b
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%