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Compile Data Set for Download or QSAR

Found 954 hits with Last Name = 'cirilli' and Initial = 'r'   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.135n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.141n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.178n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239278
PNG
(CHEMBL4095957)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@@H]1c1ccccc1 |r|
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0.190n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239281
PNG
(CHEMBL4100218)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccccc1
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0.200n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.209n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239283
PNG
(CHEMBL4068642)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1 |r|
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0.210n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239275
PNG
(CHEMBL4073364)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(F)cc1
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0.210n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239282
PNG
(CHEMBL4099267)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(Br)cc1
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0.280n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239277
PNG
(CHEMBL4081248)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(Cl)cc1
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0.290n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.324n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239282
PNG
(CHEMBL4099267)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(Br)cc1
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0.330n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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0.350n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239277
PNG
(CHEMBL4081248)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(Cl)cc1
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0.400n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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0.490n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239275
PNG
(CHEMBL4073364)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(F)cc1
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0.510n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239280
PNG
(CHEMBL4071251)
Show SMILES COc1cc2CCN(C(c3ccc(F)cc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
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0.530n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50415153
PNG
(CHEMBL569307)
Show SMILES C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO2/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3/q+1/t20-,23+/m1/s1
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0.692n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239272
PNG
(CHEMBL4098299)
Show SMILES COc1cc2CCN(C(c3ccc(Cl)cc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
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0.770n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239279
PNG
(CHEMBL4070634)
Show SMILES COc1ccc2C(N(CCc2c1)C(=O)c1ccc(cc1)S(N)(=O)=O)c1ccccc1
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0.770n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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0.800n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239280
PNG
(CHEMBL4071251)
Show SMILES COc1cc2CCN(C(c3ccc(F)cc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
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0.840n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11014
PNG
((-)-(S)1 | (5S)-5-(4-chlorophenyl)-3-(4-methylphen...)
Show SMILES Cc1ccc(cc1)C1=NN([C@@H](C1)c1ccc(Cl)cc1)C(N)=S |r,t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m0/s1
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1 -53.6n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50415144
PNG
(CHEMBL583051)
Show SMILES CN1CCCC1c1ccc(o1)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H29NO2/c1-23-16-8-13-19(23)20-14-15-21(25-20)22(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2,4-5,9-10,14-15,18-19,24H,3,6-8,11-13,16H2,1H3
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1.23n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50415145
PNG
(CHEMBL571121)
Show SMILES CN1CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C22H29NO2/c1-23-16-8-13-19(23)20-14-15-21(25-20)22(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2,4-5,9-10,14-15,18-19,24H,3,6-8,11-13,16H2,1H3/t19-,22+/m1/s1
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1.23n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239279
PNG
(CHEMBL4070634)
Show SMILES COc1ccc2C(N(CCc2c1)C(=O)c1ccc(cc1)S(N)(=O)=O)c1ccccc1
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1.40n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11004
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)C(N)=S |t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)
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1.5 -52.6n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50415153
PNG
(CHEMBL569307)
Show SMILES C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO2/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3/q+1/t20-,23+/m1/s1
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1.51n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50415153
PNG
(CHEMBL569307)
Show SMILES C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO2/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3/q+1/t20-,23+/m1/s1
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1.55n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50415145
PNG
(CHEMBL571121)
Show SMILES CN1CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C22H29NO2/c1-23-16-8-13-19(23)20-14-15-21(25-20)22(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2,4-5,9-10,14-15,18-19,24H,3,6-8,11-13,16H2,1H3/t19-,22+/m1/s1
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1.66n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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1.70n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292171
PNG
(1-[3-(4-Hydroxy-phenyl)-5-(2-methoxy-phenyl)-4,5-d...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1 |c:11|
Show InChI InChI=1S/C18H18N2O3/c1-12(21)20-17(15-5-3-4-6-18(15)23-2)11-16(19-20)13-7-9-14(22)10-8-13/h3-10,17,22H,11H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50415152
PNG
(CHEMBL569760)
Show SMILES C[N+]1(C)CCCC1c1ccc(o1)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C23H32NO2/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3/q+1
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2.09n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239275
PNG
(CHEMBL4073364)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(F)cc1
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2.20n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50415153
PNG
(CHEMBL569307)
Show SMILES C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H32NO2/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3/q+1/t20-,23+/m1/s1
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2.34n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239279
PNG
(CHEMBL4070634)
Show SMILES COc1ccc2C(N(CCc2c1)C(=O)c1ccc(cc1)S(N)(=O)=O)c1ccccc1
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2.40n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11015
PNG
((+)-(R)1 | (5R)-5-(4-chlorophenyl)-3-(4-methylphen...)
Show SMILES Cc1ccc(cc1)C1=NN([C@H](C1)c1ccc(Cl)cc1)C(N)=S |r,t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m1/s1
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2.70 -51.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
PDB

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2.90n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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3n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239283
PNG
(CHEMBL4068642)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1 |r|
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3.20n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239279
PNG
(CHEMBL4070634)
Show SMILES COc1ccc2C(N(CCc2c1)C(=O)c1ccc(cc1)S(N)(=O)=O)c1ccccc1
PDB

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3.20n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239274
PNG
(CHEMBL4079453)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)ccc2C1c1ccccc1
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3.20n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239281
PNG
(CHEMBL4100218)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccccc1
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3.30n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239283
PNG
(CHEMBL4068642)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1 |r|
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3.30n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239278
PNG
(CHEMBL4095957)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@@H]1c1ccccc1 |r|
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3.30n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50415145
PNG
(CHEMBL571121)
Show SMILES CN1CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C22H29NO2/c1-23-16-8-13-19(23)20-14-15-21(25-20)22(24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2,4-5,9-10,14-15,18-19,24H,3,6-8,11-13,16H2,1H3/t19-,22+/m1/s1
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3.31n/an/an/an/an/an/an/an/a



Universita di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 201-7 (2010)


Article DOI: 10.1021/jm901048j
BindingDB Entry DOI: 10.7270/Q2D79CPP
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239282
PNG
(CHEMBL4099267)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccc(Br)cc1
PDB
MMDB

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3.40n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239278
PNG
(CHEMBL4095957)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2[C@@H]1c1ccccc1 |r|
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3.40n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50168981
PNG
(1-(1-Methyl-1H-pyrrol-2-yl)-2-phenyl-2-pyrrolidin-...)
Show SMILES Cn1cccc1C(=O)[C@H](N1CCCC1)c1ccccc1
Show InChI InChI=1S/C17H20N2O/c1-18-11-7-10-15(18)17(20)16(19-12-5-6-13-19)14-8-3-2-4-9-14/h2-4,7-11,16H,5-6,12-13H2,1H3/t16-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Università di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibtory concentration for rat Monoamine oxidase A


J Med Chem 48: 4220-3 (2005)


Article DOI: 10.1021/jm050172c
BindingDB Entry DOI: 10.7270/Q2862FZV
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239281
PNG
(CHEMBL4100218)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2cc(O)c(O)cc2C1c1ccccc1
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3.5n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali (CHIBIOFARAM), UniversitÓ degli Studi di Messina , Viale Annunziata, I-98168 Messina, Italy.

Curated by ChEMBL




J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
More data for this
Ligand-Target Pair
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