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Compile Data Set for Download or QSAR

Found 1068 hits with Last Name = 'bhatt' and Initial = 'a'   
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
Carbonic anhydrase 9 (CA IX)


(Homo sapiens (Human))
BDBM210938
PNG
(4-(3-quinolinyl)-benzenesulfonamide (4p))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C15H12N2O2S/c16-20(18,19)14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-10H,(H2,16,18,19)
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0.200n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9 (CA IX)


(Homo sapiens (Human))
BDBM210935
PNG
(4-(phenyl)-bezenesulfonamide (4a))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
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0.200n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM210937
PNG
(4-(3-formylphenyl)-benzenesulfonamide (4e))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cccc(C=O)c1
Show InChI InChI=1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17)
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0.600n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM210935
PNG
(4-(phenyl)-bezenesulfonamide (4a))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
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0.800n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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1.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491125
PNG
(CHEMBL2377262)
Show SMILES CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClNO2S/c1-3-21(4-2)13-14-23-19(22)17-7-5-6-8-18(17)24-16-11-9-15(20)10-12-16/h5-12H,3-4,13-14H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491129
PNG
(CHEMBL2377268)
Show SMILES CN1CCC(CC1)OC(=O)C(CO)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H20F3NO3/c1-20-7-5-13(6-8-20)23-15(22)14(10-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13-14,21H,5-8,10H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491128
PNG
(CHEMBL2377392)
Show SMILES CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
Show InChI InChI=1S/C19H31NO2/c1-5-16(4)18(17-12-9-8-10-13-17)19(21)22-15-11-14-20(6-2)7-3/h8-10,12-13,16,18H,5-7,11,14-15H2,1-4H3/t16-,18?/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491128
PNG
(CHEMBL2377392)
Show SMILES CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
Show InChI InChI=1S/C19H31NO2/c1-5-16(4)18(17-12-9-8-10-13-17)19(21)22-15-11-14-20(6-2)7-3/h8-10,12-13,16,18H,5-7,11,14-15H2,1-4H3/t16-,18?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM210936
PNG
(4-(2-methylphenyl)-bezenesulfonamide (4b))
Show SMILES Cc1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H13NO2S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)17(14,15)16/h2-9H,1H3,(H2,14,15,16)
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1.20n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491119
PNG
(CHEMBL2377387)
Show SMILES CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H25NO2S/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491124
PNG
(CHEMBL2377267)
Show SMILES CCN(CC)CCOC(=O)C(O)(C1CCCCC1)c1cccs1
Show InChI InChI=1S/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)18(21,16-11-8-14-23-16)15-9-6-5-7-10-15/h8,11,14-15,21H,3-7,9-10,12-13H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50491133
PNG
(METHYLBENACTYZIUM BROMIDE | Methylbenactyzium Brom...)
Show SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
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1.30n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50240680
PNG
(1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piper...)
Show SMILES OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
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1.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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1.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491123
PNG
(CHEMBL2377269)
Show SMILES CCN(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1
Show InChI InChI=1S/C20H31NO3/c1-3-21(4-2)15-16-24-19(22)18(17-11-7-5-8-12-17)20(23)13-9-6-10-14-20/h5,7-8,11-12,18,23H,3-4,6,9-10,13-16H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491133
PNG
(METHYLBENACTYZIUM BROMIDE | Methylbenactyzium Brom...)
Show SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
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1.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50491124
PNG
(CHEMBL2377267)
Show SMILES CCN(CC)CCOC(=O)C(O)(C1CCCCC1)c1cccs1
Show InChI InChI=1S/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)18(21,16-11-8-14-23-16)15-9-6-5-7-10-15/h8,11,14-15,21H,3-7,9-10,12-13H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491133
PNG
(METHYLBENACTYZIUM BROMIDE | Methylbenactyzium Brom...)
Show SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
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1.60n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491121
PNG
(CHEMBL2377385)
Show SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H28NO2/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
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1.60n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50018229
PNG
(2-(4-Hydroxy-phenyl)-2-phenyl-propionic acid 2-die...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO3/c1-4-22(5-2)15-16-25-20(24)21(3,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,23H,4-5,15-16H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491122
PNG
(CHEMBL1191560)
Show SMILES CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29NO2/c1-4-22(19-13-9-7-10-14-19,20-15-11-8-12-16-20)21(24)25-18-17-23(5-2)6-3/h7-16H,4-6,17-18H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491118
PNG
(CHEMBL2377388)
Show SMILES CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
Show InChI InChI=1S/C22H29NO3/c1-5-23(6-2)15-16-26-21(24)22(25,19-13-8-7-9-14-19)20-17(3)11-10-12-18(20)4/h7-14,25H,5-6,15-16H2,1-4H3
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1.80n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491131
PNG
(BIETAMIVERINE | Bietamiverine)
Show SMILES CCN(CC)CCOC(=O)C(N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H30N2O2/c1-3-20(4-2)15-16-23-19(22)18(17-11-7-5-8-12-17)21-13-9-6-10-14-21/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase-2 by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 26: 401-5 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.104
BindingDB Entry DOI: 10.7270/Q2DB83QG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM210937
PNG
(4-(3-formylphenyl)-benzenesulfonamide (4e))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cccc(C=O)c1
Show InChI InChI=1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17)
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2n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))
BDBM254203
PNG
(US10112937, Example 88 | US10150765, Example 88 | ...)
Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...


J Med Chem 60: 4559-4572 (2017)


BindingDB Entry DOI: 10.7270/Q2QN697T
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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2.20n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50240680
PNG
(1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piper...)
Show SMILES OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
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2.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491122
PNG
(CHEMBL1191560)
Show SMILES CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29NO2/c1-4-22(19-13-9-7-10-14-19,20-15-11-8-12-16-20)21(24)25-18-17-23(5-2)6-3/h7-16H,4-6,17-18H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491122
PNG
(CHEMBL1191560)
Show SMILES CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29NO2/c1-4-22(19-13-9-7-10-14-19,20-15-11-8-12-16-20)21(24)25-18-17-23(5-2)6-3/h7-16H,4-6,17-18H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Carbonic anhydrase, alpha family


(Thiomicrospira crunogena (strain XCL-2))
BDBM10875
PNG
(5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide...)
Show SMILES NS(=O)(=O)c1nnc(s1)-c1ccccc1Cl
Show InChI InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 26: 401-5 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.104
BindingDB Entry DOI: 10.7270/Q2DB83QG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM210938
PNG
(4-(3-quinolinyl)-benzenesulfonamide (4p))
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C15H12N2O2S/c16-20(18,19)14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-10H,(H2,16,18,19)
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2.5n/an/an/an/an/an/an/an/a



University of Florida



Assay Description
CA-catalyzed CO2 hydration activity methods were published previously by Cornelio et al. as part of a larger series of benzenesulfonamide-based inhib...


Chembiochem 18: 213-222 (2017)


Article DOI: 10.1002/cbic.201600513
BindingDB Entry DOI: 10.7270/Q27H1HFC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491118
PNG
(CHEMBL2377388)
Show SMILES CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
Show InChI InChI=1S/C22H29NO3/c1-5-23(6-2)15-16-26-21(24)22(25,19-13-8-7-9-14-19)20-17(3)11-10-12-18(20)4/h7-14,25H,5-6,15-16H2,1-4H3
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2.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491120
PNG
(CHEMBL2377384)
Show SMILES [Br-].C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H24NO2/c1-20(2,3)14-15-22-19(21)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/q+1
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2.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Carbonic anhydrase, alpha family


(Thiomicrospira crunogena (strain XCL-2))
BDBM10886
PNG
(2-N-benzene-1,3,4-thiadiazole-2,5-disulfonamide | ...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
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2.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 26: 401-5 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.104
BindingDB Entry DOI: 10.7270/Q2DB83QG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491121
PNG
(CHEMBL2377385)
Show SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H28NO2/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
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2.70n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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2.70n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491131
PNG
(BIETAMIVERINE | Bietamiverine)
Show SMILES CCN(CC)CCOC(=O)C(N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C19H30N2O2/c1-3-20(4-2)15-16-23-19(22)18(17-11-7-5-8-12-17)21-13-9-6-10-14-21/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491118
PNG
(CHEMBL2377388)
Show SMILES CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
Show InChI InChI=1S/C22H29NO3/c1-5-23(6-2)15-16-26-21(24)22(25,19-13-8-7-9-14-19)20-17(3)11-10-12-18(20)4/h7-14,25H,5-6,15-16H2,1-4H3
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2.80n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50491129
PNG
(CHEMBL2377268)
Show SMILES CN1CCC(CC1)OC(=O)C(CO)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H20F3NO3/c1-20-7-5-13(6-8-20)23-15(22)14(10-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13-14,21H,5-8,10H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase-2 by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 26: 401-5 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.104
BindingDB Entry DOI: 10.7270/Q2DB83QG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491129
PNG
(CHEMBL2377268)
Show SMILES CN1CCC(CC1)OC(=O)C(CO)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H20F3NO3/c1-20-7-5-13(6-8-20)23-15(22)14(10-21)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,13-14,21H,5-8,10H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491119
PNG
(CHEMBL2377387)
Show SMILES CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H25NO2S/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
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3.10n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50240680
PNG
(1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piper...)
Show SMILES OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
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3.20n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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3.36n/an/an/an/an/an/an/an/a



National Chemical Laboratory (CSIR-NCL)

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Bioorg Med Chem 19: 7129-35 (2011)


Article DOI: 10.1016/j.bmc.2011.09.058
BindingDB Entry DOI: 10.7270/Q2KW5GGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50491120
PNG
(CHEMBL2377384)
Show SMILES [Br-].C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H24NO2/c1-20(2,3)14-15-22-19(21)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/q+1
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3.5n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50491120
PNG
(CHEMBL2377384)
Show SMILES [Br-].C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H24NO2/c1-20(2,3)14-15-22-19(21)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/q+1
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3.80n/an/an/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis


Bioorg Med Chem 21: 2651-62 (2013)


BindingDB Entry DOI: 10.7270/Q2X92F6X
More data for this
Ligand-Target Pair
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