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PubMed code 18006307

Compile data set for download or QSAR
Found 19 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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
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
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7n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86831
PNG
((+/-)-2-(pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridin...)
Show SMILES C1CC(CN1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C11H13N3/c1-2-8-6-10(9-3-5-12-7-9)14-11(8)13-4-1/h1-2,4,6,9,12H,3,5,7H2,(H,13,14)
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10n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86826
PNG
((S)-5-(5-methoxypyridin-3-yl)-N-methylpent-4-en-2-...)
Show SMILES CNC(C)CC=Cc1cncc(OC)c1
Show InChI InChI=1S/C12H18N2O/c1-10(13-2)5-4-6-11-7-12(15-3)9-14-8-11/h4,6-10,13H,5H2,1-3H3
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11n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86831
PNG
((+/-)-2-(pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridin...)
Show SMILES C1CC(CN1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C11H13N3/c1-2-8-6-10(9-3-5-12-7-9)14-11(8)13-4-1/h1-2,4,6,9,12H,3,5,7H2,(H,13,14)
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16n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86833
PNG
(CAS_5310967 | Methyl-((E)-4-pyridin-3-yl-but-3-eny...)
Show SMILES CNCCC=Cc1cccnc1
Show InChI InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3
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26n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86825
PNG
((R)-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyr...)
Show SMILES C(C1CCCN1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C12H15N3/c1-3-9-7-11(15-12(9)14-6-1)8-10-4-2-5-13-10/h1,3,6-7,10,13H,2,4-5,8H2,(H,14,15)
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125n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86836
PNG
((R)-6-chloro-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[...)
Show SMILES Clc1ccc2cc(CC3CCCN3)[nH]c2n1
Show InChI InChI=1S/C12H14ClN3/c13-11-4-3-8-6-10(15-12(8)16-11)7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
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147n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86831
PNG
((+/-)-2-(pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridin...)
Show SMILES C1CC(CN1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C11H13N3/c1-2-8-6-10(9-3-5-12-7-9)14-11(8)13-4-1/h1-2,4,6,9,12H,3,5,7H2,(H,13,14)
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251n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86828
PNG
((R)-6-fluoro-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[...)
Show SMILES Fc1ccc2cc(CC3CCCN3)[nH]c2n1
Show InChI InChI=1S/C12H14FN3/c13-11-4-3-8-6-10(15-12(8)16-11)7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
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316n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86840
PNG
((R)-6-bromo-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[2...)
Show SMILES Brc1ccc2cc(CC3CCCN3)[nH]c2n1
Show InChI InChI=1S/C12H14BrN3/c13-11-4-3-8-6-10(15-12(8)16-11)7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
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691n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86827
PNG
((R)-2-((1-methylpyrrolidin-2-yl)methyl)-1H-pyrrolo...)
Show SMILES CN1CCCC1Cc1cc2cccnc2[nH]1
Show InChI InChI=1S/C13H17N3/c1-16-7-3-5-12(16)9-11-8-10-4-2-6-14-13(10)15-11/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,14,15)
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691n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86828
PNG
((R)-6-fluoro-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[...)
Show SMILES Fc1ccc2cc(CC3CCCN3)[nH]c2n1
Show InChI InChI=1S/C12H14FN3/c13-11-4-3-8-6-10(15-12(8)16-11)7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
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2.00E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86829
PNG
((+/-)-2-(piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridine...)
Show SMILES C1CNCC(C1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C12H15N3/c1-4-10(8-13-5-1)11-7-9-3-2-6-14-12(9)15-11/h2-3,6-7,10,13H,1,4-5,8H2,(H,14,15)
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2.00E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86827
PNG
((R)-2-((1-methylpyrrolidin-2-yl)methyl)-1H-pyrrolo...)
Show SMILES CN1CCCC1Cc1cc2cccnc2[nH]1
Show InChI InChI=1S/C13H17N3/c1-16-7-3-5-12(16)9-11-8-10-4-2-6-14-13(10)15-11/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,14,15)
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2.51E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86825
PNG
((R)-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyr...)
Show SMILES C(C1CCCN1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C12H15N3/c1-3-9-7-11(15-12(9)14-6-1)8-10-4-2-5-13-10/h1,3,6-7,10,13H,2,4-5,8H2,(H,14,15)
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2.75E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86830
PNG
(3-(piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridine | CAS...)
Show SMILES C1CNCC(C1)c1c[nH]c2ncccc12
Show InChI InChI=1S/C12H15N3/c1-3-9(7-13-5-1)11-8-15-12-10(11)4-2-6-14-12/h2,4,6,8-9,13H,1,3,5,7H2,(H,14,15)
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2.95E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86838
PNG
(6-chloro-3-(piperidin-3-yl)-1H-pyrrolo[2,3-b]pyrid...)
Show SMILES Clc1ccc2c(c[nH]c2n1)C1CCCNC1
Show InChI InChI=1S/C12H14ClN3/c13-11-4-3-9-10(7-15-12(9)16-11)8-2-1-5-14-6-8/h3-4,7-8,14H,1-2,5-6H2,(H,15,16)
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2.95E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86836
PNG
((R)-6-chloro-2-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[...)
Show SMILES Clc1ccc2cc(CC3CCCN3)[nH]c2n1
Show InChI InChI=1S/C12H14ClN3/c13-11-4-3-8-6-10(15-12(8)16-11)7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
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3.72E+3n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86829
PNG
((+/-)-2-(piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridine...)
Show SMILES C1CNCC(C1)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C12H15N3/c1-4-10(8-13-5-1)11-7-9-3-2-6-14-12(9)15-11/h2-3,6-7,10,13H,1,4-5,8H2,(H,14,15)
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>1.00E+4n/an/an/an/an/an/an/an/a



Solvay Pharmaceuticals

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 188-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.101
BindingDB Entry DOI: 10.7270/Q2C827W3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%