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Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'meiler' and Initial = 'j'   
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
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50240829
PNG
(CHEMBL3559801)
Show SMILES CC(C)(C)c1ccc(OC2CCCCC2O)cc1
Show InChI InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3
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0.0631n/an/an/an/an/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Effect on pancreatic polypeptide-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK...


J Med Chem 60: 7605-7612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00976
BindingDB Entry DOI: 10.7270/Q22B915R
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50240829
PNG
(CHEMBL3559801)
Show SMILES CC(C)(C)c1ccc(OC2CCCCC2O)cc1
Show InChI InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Effect on neuropeptide Y-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cell...


J Med Chem 60: 7605-7612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00976
BindingDB Entry DOI: 10.7270/Q22B915R
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50240829
PNG
(CHEMBL3559801)
Show SMILES CC(C)(C)c1ccc(OC2CCCCC2O)cc1
Show InChI InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Effect on peptide YY-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cell mem...


J Med Chem 60: 7605-7612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00976
BindingDB Entry DOI: 10.7270/Q22B915R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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2.70E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M5 receptor


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50042441
PNG
(CHEMBL3353290)
Show SMILES COc1ccc(cc1C)[C@]12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1
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n/an/a 246n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50445222
PNG
(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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n/an/a 660n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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n/an/a 661n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50534551
PNG
(CHEMBL4448840)
Show SMILES Fc1cc(F)cc(c1)-c1nnc(Cc2nc(no2)-c2ccc3OCOc3c2)o1
Show InChI InChI=1S/C18H10F2N4O4/c19-11-3-10(4-12(20)6-11)18-23-22-16(27-18)7-15-21-17(24-28-15)9-1-2-13-14(5-9)26-8-25-13/h1-6H,7-8H2
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n/an/a 930n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50563421
PNG
(CHEMBL4745232)
Show SMILES CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3OCCOc3cc2s1 |r|
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n/an/a 2.51E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50563421
PNG
(CHEMBL4745232)
Show SMILES CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3OCCOc3cc2s1 |r|
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n/an/a 2.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50534551
PNG
(CHEMBL4448840)
Show SMILES Fc1cc(F)cc(c1)-c1nnc(Cc2nc(no2)-c2ccc3OCOc3c2)o1
Show InChI InChI=1S/C18H10F2N4O4/c19-11-3-10(4-12(20)6-11)18-23-22-16(27-18)7-15-21-17(24-28-15)9-1-2-13-14(5-9)26-8-25-13/h1-6H,7-8H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Mus musculus (Mouse))
BDBM50563421
PNG
(CHEMBL4745232)
Show SMILES CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3OCCOc3cc2s1 |r|
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n/an/a 3.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at NPY5R in mouse descending colon mucosa assessed as reduction in rPP-induced ion transport by electrophysiology


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Mus musculus (Mouse))
BDBM50563421
PNG
(CHEMBL4745232)
Show SMILES CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3OCCOc3cc2s1 |r|
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n/an/a 3.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at NPY5R in mouse descending colon mucosa assessed as reduction in rPP-induced ion transport by electrophysiology


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50563420
PNG
(CHEMBL4780125)
Show SMILES CS(=O)(=O)N1CCCCC1C(=O)Nc1nc2cc3OCCOc3cc2s1
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n/an/a 3.98E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50563420
PNG
(CHEMBL4780125)
Show SMILES CS(=O)(=O)N1CCCCC1C(=O)Nc1nc2cc3OCCOc3cc2s1
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n/an/a 4.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02000
BindingDB Entry DOI: 10.7270/Q24F1VGB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534551
PNG
(CHEMBL4448840)
Show SMILES Fc1cc(F)cc(c1)-c1nnc(Cc2nc(no2)-c2ccc3OCOc3c2)o1
Show InChI InChI=1S/C18H10F2N4O4/c19-11-3-10(4-12(20)6-11)18-23-22-16(27-18)7-15-21-17(24-28-15)9-1-2-13-14(5-9)26-8-25-13/h1-6H,7-8H2
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n/an/a 5.16E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534554
PNG
(CHEMBL4564756)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H15F2NO3S2/c14-11-2-1-10(9-12(11)15)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534555
PNG
(CHEMBL4464533)
Show SMILES Fc1ccc(cc1Cl)S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H15ClFNO3S2/c14-11-9-10(1-2-12(11)15)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534556
PNG
(CHEMBL4441929)
Show SMILES Cn1cc(cn1)S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C11H17N3O3S2/c1-13-9-10(8-12-13)19(15,16)14-4-2-11(3-5-14)17-6-7-18-11/h8-9H,2-7H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534557
PNG
(CHEMBL4518312)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CCCO2)CC1
Show InChI InChI=1S/C14H23N3O3S/c1-11-13(12(2)16(3)15-11)21(18,19)17-8-6-14(7-9-17)5-4-10-20-14/h4-10H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534558
PNG
(CHEMBL4461436)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2
Show InChI InChI=1S/C13H21N3O4S/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534553
PNG
(CHEMBL4565823)
Show SMILES Cc1noc(C)c1CCc1nnc2scc(-c3ccc(Cl)cc3)n12
Show InChI InChI=1S/C17H15ClN4OS/c1-10-14(11(2)23-21-10)7-8-16-19-20-17-22(16)15(9-24-17)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534552
PNG
(CHEMBL4445022)
Show SMILES CCN(C(=O)Cn1cc(c(n1)N1CCOCC1)-c1ccccc1)c1cccc(C)c1
Show InChI InChI=1S/C24H28N4O2/c1-3-28(21-11-7-8-19(2)16-21)23(29)18-27-17-22(20-9-5-4-6-10-20)24(25-27)26-12-14-30-15-13-26/h4-11,16-17H,3,12-15,18H2,1-2H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534548
PNG
(CHEMBL4434942)
Show SMILES Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C12H18N2O4S2/c1-9-11(10(2)18-13-9)20(15,16)14-5-3-12(4-6-14)17-7-8-19-12/h3-8H2,1-2H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50534551
PNG
(CHEMBL4448840)
Show SMILES Fc1cc(F)cc(c1)-c1nnc(Cc2nc(no2)-c2ccc3OCOc3c2)o1
Show InChI InChI=1S/C18H10F2N4O4/c19-11-3-10(4-12(20)6-11)18-23-22-16(27-18)7-15-21-17(24-28-15)9-1-2-13-14(5-9)26-8-25-13/h1-6H,7-8H2
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534560
PNG
(CHEMBL4441660)
Show SMILES Fc1cc(cc(F)c1F)S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H14F3NO3S2/c14-10-7-9(8-11(15)12(10)16)22(18,19)17-3-1-13(2-4-17)20-5-6-21-13/h7-8H,1-6H2
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534549
PNG
(CHEMBL4520791)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)SCCS2
Show InChI InChI=1S/C13H21N3O2S3/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50534550
PNG
(CHEMBL4542697)
Show SMILES Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C13H21N3O3S2/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50534559
PNG
(CHEMBL4464794)
Show SMILES Cc1c(cnn1C)S(=O)(=O)N1CCC2(CC1)OCCS2
Show InChI InChI=1S/C12H19N3O3S2/c1-10-11(9-13-14(10)2)20(16,17)15-5-3-12(4-6-15)18-7-8-19-12/h9H,3-8H2,1-2H3
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
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Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50042441
PNG
(CHEMBL3353290)
Show SMILES COc1ccc(cc1C)[C@]12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50441232
PNG
(CHEMBL2431173)
Show SMILES CC1(COC1)NC(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
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Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 7976-96 (2013)


Article DOI: 10.1021/jm401028t
BindingDB Entry DOI: 10.7270/Q2571DFR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50445222
PNG
(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50042441
PNG
(CHEMBL3353290)
Show SMILES COc1ccc(cc1C)[C@]12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50445222
PNG
(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50445222
PNG
(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50445222
PNG
(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50042441
PNG
(CHEMBL3353290)
Show SMILES COc1ccc(cc1C)[C@]12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1
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Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50042441
PNG
(CHEMBL3353290)
Show SMILES COc1ccc(cc1C)[C@]12N(CCN1C(=O)c1ccccc21)C(=O)c1cc(F)c(F)c(F)c1 |r|
Show InChI InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium response


Bioorg Med Chem Lett 26: 4487-4491 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.071
BindingDB Entry DOI: 10.7270/Q2MG7T0M
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM86143
PNG
(L-Val-L-Pro-L-Asn-L-Leu-L-Pro-L-Gln-L-Arg-L-Phe-NH...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O
Show InChI InChI=1S/C45H72N14O10/c1-24(2)21-31(57-40(65)30(23-35(47)61)56-42(67)33-15-10-20-59(33)44(69)36(48)25(3)4)43(68)58-19-9-14-32(58)41(66)54-28(16-17-34(46)60)39(64)53-27(13-8-18-52-45(50)51)38(63)55-29(37(49)62)22-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,36H,8-10,13-23,48H2,1-4H3,(H2,46,60)(H2,47,61)(H2,49,62)(H,53,64)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,36-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM86143
PNG
(L-Val-L-Pro-L-Asn-L-Leu-L-Pro-L-Gln-L-Arg-L-Phe-NH...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O
Show InChI InChI=1S/C45H72N14O10/c1-24(2)21-31(57-40(65)30(23-35(47)61)56-42(67)33-15-10-20-59(33)44(69)36(48)25(3)4)43(68)58-19-9-14-32(58)41(66)54-28(16-17-34(46)60)39(64)53-27(13-8-18-52-45(50)51)38(63)55-29(37(49)62)22-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,36H,8-10,13-23,48H2,1-4H3,(H2,46,60)(H2,47,61)(H2,49,62)(H,53,64)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,36-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50336912
PNG
(Adamantane-1-carboxylic acid [(S)-1-((S)-1-carbamo...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O |r,TLB:9:11:14:18.17.16,9:11:18:14.15.16,20:11:18:14.15.16,THB:20:15:18:12.11.19,19:11:14:18.17.16,19:17:14:12.11.20|
Show InChI InChI=1S/C26H38N6O3/c27-22(33)21(12-16-5-2-1-3-6-16)31-23(34)20(7-4-8-30-25(28)29)32-24(35)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-3,5-6,17-21H,4,7-15H2,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t17?,18?,19?,20-,21-,26?/m0/s1
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n/an/an/an/a 379n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50060728
PNG
((R)-2-(2,2-diphenylacetamido)-5-guanidino-N-(4-hyd...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
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n/an/an/an/a 233n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50394975
PNG
(CHEMBL2165921)
Show SMILES NC(=N)NN=Cc1ccc(o1)-c1ccc(Br)cc1C(F)(F)F |w:5.5|
Show InChI InChI=1S/C13H10BrF3N4O/c14-7-1-3-9(10(5-7)13(15,16)17)11-4-2-8(22-11)6-20-21-12(18)19/h1-6H,(H4,18,19,21)
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n/an/an/an/a 1.66E+3n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))
BDBM50394976
PNG
(CHEMBL2165922)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#7]=[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2 |w:5.5,TLB:9:10:14:7.8.13,THB:9:8:14:15.11.10,11:12:7:9.15.10,11:10:7:12.14.13|
Show InChI InChI=1S/C12H20N4/c13-11(14)16-15-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2,(H4,13,14,16)
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n/an/an/an/a 298n/an/an/an/a



Leipzig University

Curated by ChEMBL


Assay Description
Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation ...


J Med Chem 55: 6124-36 (2012)


Article DOI: 10.1021/jm300535s
BindingDB Entry DOI: 10.7270/Q26974PV
More data for this
Ligand-Target Pair
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