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Compile Data Set for Download or QSAR

Found 370 hits with Last Name = 'de micheli' and Initial = 'c'   
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
CHRM5


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.680n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.680n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(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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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting


Eur J Med Chem 45: 5594-601 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.009
BindingDB Entry DOI: 10.7270/Q2BC3ZSJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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2.51n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205510
PNG
((S,R)-(-)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM82371
PNG
(CAS_1508-75-4 | NSC_5593 | TROPICAMIDE)
Show SMILES CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
Show InChI InChI=1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
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3.47n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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3.63n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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6.17n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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6.31n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50371194
PNG
(CHEMBL1256938)
Show SMILES COc1ccccc1NCCCCCCNCCCCCCCCNCCCCCCNc1ccccc1OC
Show InChI InChI=1S/C34H58N4O2/c1-39-33-23-13-11-21-31(33)37-29-19-9-7-17-27-35-25-15-5-3-4-6-16-26-36-28-18-8-10-20-30-38-32-22-12-14-24-34(32)40-2/h11-14,21-24,35-38H,3-10,15-20,25-30H2,1-2H3
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10.4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358019
PNG
(CHEMBL1917546)
Show SMILES BrC1=NOC2(C1)C[NH+]1CCC2CC1
Show InChI InChI=1/C9H13BrN2O/c10-8-5-9(13-11-8)6-12-3-1-7(9)2-4-12/h7H,1-6H2/p+1
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13.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205507
PNG
((S,R)-(-)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13+/m1/s1
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14n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358020
PNG
(CHEMBL1917547)
Show SMILES COC1=NOC2(C1)C[NH+]1CCC2CC1
Show InChI InChI=1/C10H16N2O2/c1-13-9-6-10(14-11-9)7-12-4-2-8(10)3-5-12/h8H,2-7H2,1H3/p+1
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14.2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205506
PNG
((S,R)-(-)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16+/m1/s1
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16n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86293
PNG
(3-[4-(2-Methyl-3-(4-bromobenzyl)-1H-imidazolium-1-...)
Show SMILES Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN3O2/c1-14-20(9-2-3-12-22-17-8-13-23-19-17)10-11-21(14)16-6-4-15(18)5-7-16/h4-8,10-11,13H,9,12H2,1H3/q+1
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17.0n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1
Show InChI InChI=1/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/s2
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting


Eur J Med Chem 45: 5594-601 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.009
BindingDB Entry DOI: 10.7270/Q2BC3ZSJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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21.4n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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21.4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205510
PNG
((S,R)-(-)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15+/m1/s1
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23n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358021
PNG
(CHEMBL1917548)
Show SMILES C1C(=NOC11C[NH+]2CCC1CC2)c1ccccc1
Show InChI InChI=1/C15H18N2O/c1-2-4-12(5-3-1)14-10-15(18-16-14)11-17-8-6-13(15)7-9-17/h1-5,13H,6-11H2/p+1
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))
BDBM50123588
PNG
(CHEMBL297258)
Show SMILES Nc1nc2NCC3CN(C(=O)N3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)
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29n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of human FolD dehydrogenase activity


J Med Chem 58: 7938-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00687
BindingDB Entry DOI: 10.7270/Q2SN0BSR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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35.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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35.5n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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39.8n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50223174
PNG
(2-(4-Piperidin-1-ylbut-2-yn-1-yl)isoxazolidin-3-on...)
Show SMILES O=C1CCON1CC#CC[NH+]1CCCCC1
Show InChI InChI=1S/C12H18N2O2/c15-12-6-11-16-14(12)10-5-4-9-13-7-2-1-3-8-13/h1-3,6-11H2/p+1
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40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50223170
PNG
(CHEMBL239655 | N,N-dimethyl-4-[(5-methylisoxazol-3...)
Show SMILES Cc1cc(OCC#CC[N+](C)(C)C)no1
Show InChI InChI=1S/C11H17N2O2/c1-10-9-11(12-15-10)14-8-6-5-7-13(2,3)4/h9H,7-8H2,1-4H3/q+1
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50n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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51.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86293
PNG
(3-[4-(2-Methyl-3-(4-bromobenzyl)-1H-imidazolium-1-...)
Show SMILES Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN3O2/c1-14-20(9-2-3-12-22-17-8-13-23-19-17)10-11-21(14)16-6-4-15(18)5-7-16/h4-8,10-11,13H,9,12H2,1H3/q+1
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60.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205507
PNG
((S,R)-(-)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13+/m1/s1
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61n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205506
PNG
((S,R)-(-)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16+/m1/s1
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67n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50223182
PNG
(2-(4-(pyrrolidin-1-yl)but-2-ynyl)isoxazolidin-3-on...)
Show SMILES O=C1CCON1CC#CCN1CCCC1
Show InChI InChI=1S/C11H16N2O2/c14-11-5-10-15-13(11)9-4-3-8-12-6-1-2-7-12/h1-2,5-10H2
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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells


Bioorg Med Chem 15: 7626-37 (2007)


Article DOI: 10.1016/j.bmc.2007.09.003
BindingDB Entry DOI: 10.7270/Q29K4C27
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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72.4n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86295
PNG
(2-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCN2OCCC2=O)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-13(2)8-9-14(11)6-3-4-7-15-12(16)5-10-17-15/h8-9H,5-7,10H2,1-2H3/q+1
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75.9n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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77.6n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205509
PNG
((R,R)-(+)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15-/m1/s1
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81n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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87.1n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50006246
PNG
(CHEMBL56734 | Trimethyl-(5-methyl-4-oxo-tetrahydro...)
Show SMILES C[C@@H]1O[C@H](C[N+](C)(C)C)CC1=O
Show InChI InChI=1S/C9H18NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8-/m0/s1
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90n/an/an/an/an/an/an/an/a



Istituto Chimico-Farmaceutico dell'Università

Curated by ChEMBL


Assay Description
Binding affinity of the compound to m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart


J Med Chem 35: 1915-20 (1992)


Article DOI: 10.1021/jm00088a029
BindingDB Entry DOI: 10.7270/Q2ZS2VF5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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91.2n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358023
PNG
(CHEMBL1917550)
Show SMILES COC1=NOC2(C1)C[N+]1(C)CCC2CC1
Show InChI InChI=1/C11H19N2O2/c1-13-5-3-9(4-6-13)11(8-13)7-10(14-2)12-15-11/h9H,3-8H2,1-2H3/q+1
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91.4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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93.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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93.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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102n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358022
PNG
(CHEMBL1917549)
Show SMILES C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2
Show InChI InChI=1/C10H16BrN2O/c1-13-4-2-8(3-5-13)10(7-13)6-9(11)12-14-10/h8H,2-7H2,1H3/q+1
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109n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86291
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxyisox...)
Show SMILES Cc1nccn1CC#CCOc1ccon1
Show InChI InChI=1S/C11H11N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h4-5,7,9H,6,8H2,1H3
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110n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86293
PNG
(3-[4-(2-Methyl-3-(4-bromobenzyl)-1H-imidazolium-1-...)
Show SMILES Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN3O2/c1-14-20(9-2-3-12-22-17-8-13-23-19-17)10-11-21(14)16-6-4-15(18)5-7-16/h4-8,10-11,13H,9,12H2,1H3/q+1
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112n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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120n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86295
PNG
(2-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCN2OCCC2=O)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-13(2)8-9-14(11)6-3-4-7-15-12(16)5-10-17-15/h8-9H,5-7,10H2,1-2H3/q+1
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132n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50006245
PNG
(CHEMBL59587 | Trimethyl-(5-methyl-4-oxo-tetrahydro...)
Show SMILES C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O
Show InChI InChI=1S/C9H18NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8+/m0/s1
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140n/an/an/an/an/an/an/an/a



Istituto Chimico-Farmaceutico dell'Università

Curated by ChEMBL


Assay Description
Binding affinity of the compound against m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart.


J Med Chem 35: 1915-20 (1992)


Article DOI: 10.1021/jm00088a029
BindingDB Entry DOI: 10.7270/Q2ZS2VF5
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86291
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxyisox...)
Show SMILES Cc1nccn1CC#CCOc1ccon1
Show InChI InChI=1S/C11H11N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h4-5,7,9H,6,8H2,1H3
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209n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
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