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PubMed code 19331415

Compile data set for download or QSAR
Found 23 hits of Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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63.1n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
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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63.1n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413516
PNG
(CHEMBL522249)
Show SMILES CN1C2CCC1CC(C2)OC(=O)COC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H29NO3/c1-26-19-12-13-20(26)15-21(14-19)29-24(27)16-28-25-22-8-4-2-6-17(22)10-11-18-7-3-5-9-23(18)25/h2-9,19-21,25H,10-16H2,1H3
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100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413513
PNG
(CHEMBL452172)
Show SMILES CCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H29NO/c1-2-25-19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,2,11-16H2,1H3
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126n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413514
PNG
(CHEMBL522981)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccc(C)cc12
Show InChI InChI=1S/C24H29NO/c1-16-7-8-18-10-9-17-5-3-4-6-22(17)24(23(18)13-16)26-21-14-19-11-12-20(15-21)25(19)2/h3-8,13,19-21,24H,9-12,14-15H2,1-2H3
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126n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413509
PNG
(CHEMBL523130)
Show SMILES C1CC2CC(CC1N2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C22H25NO/c1-3-7-20-15(5-1)9-10-16-6-2-4-8-21(16)22(20)24-19-13-17-11-12-18(14-19)23-17/h1-8,17-19,22-23H,9-14H2
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316n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413519
PNG
(CHEMBL491860)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2c(C)cccc12
Show InChI InChI=1S/C24H29NO/c1-16-6-5-9-23-21(16)13-10-17-7-3-4-8-22(17)24(23)26-20-14-18-11-12-19(15-20)25(18)2/h3-9,18-20,24H,10-15H2,1-2H3
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316n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413520
PNG
(CHEMBL503237)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3
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398n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413512
PNG
(CHEMBL490643)
Show SMILES NC(N)=NCCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H32N4O/c26-25(27)28-13-14-29-19-11-12-20(29)16-21(15-19)30-24-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)24/h1-8,19-21,24H,9-16H2,(H4,26,27,28)
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501n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413515
PNG
(CHEMBL489034)
Show SMILES CCCN1CCC(CC1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C23H29NO/c1-2-15-24-16-13-20(14-17-24)25-23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23H,2,11-17H2,1H3
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631n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413517
PNG
(CHEMBL490849)
Show SMILES N#CCCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H28N2O/c26-14-5-15-27-20-12-13-21(27)17-22(16-20)28-25-23-8-3-1-6-18(23)10-11-19-7-2-4-9-24(19)25/h1-4,6-9,20-22,25H,5,10-13,15-17H2
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1.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
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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1.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413518
PNG
(CHEMBL490442)
Show SMILES ONC(=N)CCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H31N3O2/c26-24(27-29)13-14-28-19-11-12-20(28)16-21(15-19)30-25-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)25/h1-8,19-21,25,29H,9-16H2,(H2,26,27)
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1.26E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413510
PNG
(HEPZIDINE)
Show SMILES CN1CCC(CC1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3
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1.58E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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2.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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3.16E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413511
PNG
(CHEMBL489015)
Show SMILES C1CC(CCN1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C20H23NO/c1-3-7-18-15(5-1)9-10-16-6-2-4-8-19(16)20(18)22-17-11-13-21-14-12-17/h1-8,17,20-21H,9-14H2
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3.16E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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1.26E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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n/an/a 210n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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n/an/a 460n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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n/an/a 880n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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Article
PubMed
n/an/a 1.73E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current


J Med Chem 52: 2372-83 (2009)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%