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Compile Data Set for Download or QSAR

Found 558 hits with Last Name = 'frølund' and Initial = 'b'   
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 subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0230n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0460n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0720n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0910n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.460n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM86311
PNG
(CAS_485-35-8 | Cytisine | Cytisine-(-) | NSC_22407)
Show SMILES O=c1cccc2C3CNCC(C3)Cn12
Show InChI InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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0.540n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275302
PNG
((R)-3-((3-Methylazetidine-1-carbonyloxy)-1-methylp...)
Show SMILES C[C@H](CCOC(=O)N1CC(C)C1)N(C)C
Show InChI InChI=1/C11H22N2O2/c1-9-7-13(8-9)11(14)15-6-5-10(2)12(3)4/h9-10H,5-8H2,1-4H3/t10-/s2
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0.910n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50428890
PNG
(ASENAPINE | Saphris)
Show SMILES CN1C[C@@H]2[C@@H](C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50182527
PNG
(4-(3,3-diphenyl-1-propyl)-5-(4-piperidyl)isothiazo...)
Show SMILES O=c1[nH]sc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H26N2OS/c26-23-21(22(27-25-23)19-13-15-24-16-14-19)12-11-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,24H,11-16H2,(H,25,26)
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1.20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity at human GABAA alpha1beta3gamma2S expressed in Xenopus oocytes by voltage-clamp electrophysiology


J Med Chem 49: 1388-96 (2006)


Article DOI: 10.1021/jm050987l
BindingDB Entry DOI: 10.7270/Q2VD6Z1T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86311
PNG
(CAS_485-35-8 | Cytisine | Cytisine-(-) | NSC_22407)
Show SMILES O=c1cccc2C3CNCC(C3)Cn12
Show InChI InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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1.30n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50047021
PNG
(2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2...)
Show SMILES CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c1ccccc1
Show InChI InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
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1.60n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM31005
PNG
(2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyraz...)
Show SMILES Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
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1.70n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14
Show InChI InChI=1/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3
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1.90n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275302
PNG
((R)-3-((3-Methylazetidine-1-carbonyloxy)-1-methylp...)
Show SMILES C[C@H](CCOC(=O)N1CC(C)C1)N(C)C
Show InChI InChI=1/C11H22N2O2/c1-9-7-13(8-9)11(14)15-6-5-10(2)12(3)4/h9-10H,5-8H2,1-4H3/t10-/s2
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2.10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50047021
PNG
(2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2...)
Show SMILES CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c1ccccc1
Show InChI InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
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2.20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50428890
PNG
(ASENAPINE | Saphris)
Show SMILES CN1C[C@@H]2[C@@H](C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50004327
PNG
((1-Phenethyl-piperidin-4-yl)-phenyl-methanol | CHE...)
Show SMILES OC(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
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2.5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50182520
PNG
(4-((1-bromo-2-naphthyl)methyl)-5-(4-piperidyl)isot...)
Show SMILES Brc1c(Cc2c(s[nH]c2=O)C2CCNCC2)ccc2ccccc12
Show InChI InChI=1S/C19H19BrN2OS/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(24-22-19(16)23)13-7-9-21-10-8-13/h1-6,13,21H,7-11H2,(H,22,23)
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3n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity at human GABAA alpha1beta3gamma2S expressed in Xenopus oocytes by voltage-clamp electrophysiology


J Med Chem 49: 1388-96 (2006)


Article DOI: 10.1021/jm050987l
BindingDB Entry DOI: 10.7270/Q2VD6Z1T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1/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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3.60n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50274819
PNG
(3-((Cyclopropanecarbonyloxy)-1-methylpropyl)dimeth...)
Show SMILES CC(CCOC(=O)C1CC1)N(C)C
Show InChI InChI=1/C10H19NO2/c1-8(11(2)3)6-7-13-10(12)9-4-5-9/h8-9H,4-7H2,1-3H3
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3.80n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14
Show InChI InChI=1/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3
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3.90n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
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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4.20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM86311
PNG
(CAS_485-35-8 | Cytisine | Cytisine-(-) | NSC_22407)
Show SMILES O=c1cccc2C3CNCC(C3)Cn12
Show InChI InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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4.60n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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5n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275265
PNG
(3-((Azetidine-1-carbonyloxy)-1-methylpropyl)dimeth...)
Show SMILES CC(CCOC(=O)N1CCC1)N(C)C
Show InChI InChI=1/C10H20N2O2/c1-9(11(2)3)5-8-14-10(13)12-6-4-7-12/h9H,4-8H2,1-3H3
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5.10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50275304
PNG
(3-((2-Methylazetidine-1-carbonyloxy)-1-methylpropy...)
Show SMILES CC(CCOC(=O)N1CCC1C)N(C)C
Show InChI InChI=1/C11H22N2O2/c1-9(12(3)4)6-8-15-11(14)13-7-5-10(13)2/h9-10H,5-8H2,1-4H3
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5.40n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86311
PNG
(CAS_485-35-8 | Cytisine | Cytisine-(-) | NSC_22407)
Show SMILES O=c1cccc2C3CNCC(C3)Cn12
Show InChI InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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6.80n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50275262
PNG
(3-(dimethylamino)butyl dimethylcarbamate | 3-N,N-d...)
Show SMILES CC(CCOC(=O)N(C)C)N(C)C
Show InChI InChI=1/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
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7.70n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50370912
PNG
(CHEMBL1202309)
Show SMILES O=c1[nH]oc(C2CCNCC2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H20N2O3/c23-20-18(19(25-22-20)15-10-12-21-13-11-15)14-6-8-17(9-7-14)24-16-4-2-1-3-5-16/h1-9,15,21H,10-13H2,(H,22,23)
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8n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology


J Med Chem 50: 1988-92 (2007)


Article DOI: 10.1021/jm070038n
BindingDB Entry DOI: 10.7270/Q2D21ZDC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM31005
PNG
(2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyraz...)
Show SMILES Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
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8n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM31005
PNG
(2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyraz...)
Show SMILES Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
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8.10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1/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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8.30n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50370916
PNG
(CHEMBL1202310)
Show SMILES O=c1[nH]oc(C2CCNCC2)c1-c1csc(c1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O2S/c21-18-16(17(22-20-18)13-6-8-19-9-7-13)14-10-15(23-11-14)12-4-2-1-3-5-12/h1-5,10-11,13,19H,6-9H2,(H,20,21)
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9n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology


J Med Chem 50: 1988-92 (2007)


Article DOI: 10.1021/jm070038n
BindingDB Entry DOI: 10.7270/Q2D21ZDC
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50275262
PNG
(3-(dimethylamino)butyl dimethylcarbamate | 3-N,N-d...)
Show SMILES CC(CCOC(=O)N(C)C)N(C)C
Show InChI InChI=1/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
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9n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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9.10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured fo...


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50275262
PNG
(3-(dimethylamino)butyl dimethylcarbamate | 3-N,N-d...)
Show SMILES CC(CCOC(=O)N(C)C)N(C)C
Show InChI InChI=1/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
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9.20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50257963
PNG
(2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine |...)
Show SMILES Clc1cccc(COc2cncc(n2)N2CCNCC2)c1
Show InChI InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
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9.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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9.30n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis


J Med Chem 56: 1211-27 (2013)


Article DOI: 10.1021/jm301656h
BindingDB Entry DOI: 10.7270/Q2ZP47GW
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50208721
PNG
(4-(biphenyl-3-yl)-5-(piperidin-4-yl)isoxazol-3-ol ...)
Show SMILES O=c1[nH]oc(C2CCNCC2)c1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H20N2O2/c23-20-18(19(24-22-20)15-9-11-21-12-10-15)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h1-8,13,15,21H,9-12H2,(H,22,23)
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10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology


J Med Chem 50: 1988-92 (2007)


Article DOI: 10.1021/jm070038n
BindingDB Entry DOI: 10.7270/Q2D21ZDC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50254538
PNG
(3-(dimethylamino)butyl methylcarbamate | CHEMBL466...)
Show SMILES CNC(=O)OCCC(C)N(C)C
Show InChI InChI=1/C8H18N2O2/c1-7(10(3)4)5-6-12-8(11)9-2/h7H,5-6H2,1-4H3,(H,9,11)
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13n/an/an/an/an/an/an/an/a



Copenhagen University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 19: 87-91 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.011
BindingDB Entry DOI: 10.7270/Q2571BV9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50254538
PNG
(3-(dimethylamino)butyl methylcarbamate | CHEMBL466...)
Show SMILES CNC(=O)OCCC(C)N(C)C
Show InChI InChI=1/C8H18N2O2/c1-7(10(3)4)5-6-12-8(11)9-2/h7H,5-6H2,1-4H3,(H,9,11)
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13n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275304
PNG
(3-((2-Methylazetidine-1-carbonyloxy)-1-methylpropy...)
Show SMILES CC(CCOC(=O)N1CCC1C)N(C)C
Show InChI InChI=1/C11H22N2O2/c1-9(12(3)4)6-8-15-11(14)13-7-5-10(13)2/h9-10H,5-8H2,1-4H3
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15n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275262
PNG
(3-(dimethylamino)butyl dimethylcarbamate | 3-N,N-d...)
Show SMILES CC(CCOC(=O)N(C)C)N(C)C
Show InChI InChI=1/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
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17n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50113806
PNG
(4-(3,3-Diphenyl-propyl)-5-piperidin-4-yl-isoxazol-...)
Show SMILES O=c1[nH]oc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H26N2O2/c26-23-21(22(27-25-23)19-13-15-24-16-14-19)12-11-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,24H,11-16H2,(H,25,26)
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20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity at human GABAA alpha1beta3gamma2S expressed in Xenopus oocytes by voltage-clamp electrophysiology


J Med Chem 49: 1388-96 (2006)


Article DOI: 10.1021/jm050987l
BindingDB Entry DOI: 10.7270/Q2VD6Z1T
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM86312
PNG
(CAS_84607 | DMCC | NSC_84607)
Show SMILES CN(C)C(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C8H19N2O2/c1-9(2)8(11)12-7-6-10(3,4)5/h6-7H2,1-5H3/q+1
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20n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50275262
PNG
(3-(dimethylamino)butyl dimethylcarbamate | 3-N,N-d...)
Show SMILES CC(CCOC(=O)N(C)C)N(C)C
Show InChI InChI=1/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3
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20n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1/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-/s2
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22n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50182524
PNG
(4-(2-naphthylmethyl)-5-(4-piperidyl)isothiazol-3-o...)
Show SMILES O=c1[nH]sc(C2CCNCC2)c1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C19H20N2OS/c22-19-17(18(23-21-19)15-7-9-20-10-8-15)12-13-5-6-14-3-1-2-4-16(14)11-13/h1-6,11,15,20H,7-10,12H2,(H,21,22)
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22n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity at human GABAA alpha1beta3gamma2S expressed in Xenopus oocytes by voltage-clamp electrophysiology


J Med Chem 49: 1388-96 (2006)


Article DOI: 10.1021/jm050987l
BindingDB Entry DOI: 10.7270/Q2VD6Z1T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50275265
PNG
(3-((Azetidine-1-carbonyloxy)-1-methylpropyl)dimeth...)
Show SMILES CC(CCOC(=O)N1CCC1)N(C)C
Show InChI InChI=1/C10H20N2O2/c1-9(11(2)3)5-8-14-10(13)12-6-4-7-12/h9H,4-8H2,1-3H3
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23n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay


J Med Chem 51: 7380-95 (2009)


Article DOI: 10.1021/jm701625v
BindingDB Entry DOI: 10.7270/Q2DF6S4D
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM85224
PNG
(CAS_1918-18-9 | MCC | SWEP)
Show SMILES COC(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
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23n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
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