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Compile Data Set for Download or QSAR

Found 685 hits with Last Name = 'haufe' and Initial = 'g'   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548508
PNG
(CHEMBL4740355)
Show SMILES COC(=O)C1(CC1CNC12CC3CC(CC(C3)C1)C2)c1ccccc1 |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548508
PNG
(CHEMBL4740355)
Show SMILES COC(=O)C1(CC1CNC12CC3CC(CC(C3)C1)C2)c1ccccc1 |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548500
PNG
(CHEMBL4754707)
Show SMILES COc1ccc(cc1)C1(F)CC1N
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4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548500
PNG
(CHEMBL4754707)
Show SMILES COc1ccc(cc1)C1(F)CC1N
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4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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8n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...


Bioorg Med Chem 23: 3809-18 (2015)


Article DOI: 10.1016/j.bmc.2015.03.078
BindingDB Entry DOI: 10.7270/Q2NS0WNQ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM13126
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1
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11n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...


Bioorg Med Chem 23: 3809-18 (2015)


Article DOI: 10.1016/j.bmc.2015.03.078
BindingDB Entry DOI: 10.7270/Q2NS0WNQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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20n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...


Bioorg Med Chem 23: 3809-18 (2015)


Article DOI: 10.1016/j.bmc.2015.03.078
BindingDB Entry DOI: 10.7270/Q2NS0WNQ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM13126
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1
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27n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 flu...


Bioorg Med Chem 23: 3809-18 (2015)


Article DOI: 10.1016/j.bmc.2015.03.078
BindingDB Entry DOI: 10.7270/Q2NS0WNQ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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60n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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60n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50087518
PNG
((R)4-(2-Amino-1-hydroxy-ethyl)-3-fluoro-benzene-1,...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C8H10FNO3/c9-7-4(6(12)3-10)1-2-5(11)8(7)13/h1-2,6,11-13H,3,10H2/t6-/m0/s1
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67n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50087520
PNG
((R)3-Fluoro-4-(1-hydroxy-2-methylamino-ethyl)-benz...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3/t7-/m0/s1
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110n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50087518
PNG
((R)4-(2-Amino-1-hydroxy-ethyl)-3-fluoro-benzene-1,...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C8H10FNO3/c9-7-4(6(12)3-10)1-2-5(11)8(7)13/h1-2,6,11-13H,3,10H2/t6-/m0/s1
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130n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50019060
PNG
((+/-)4-(2-Amino-1-hydroxy-ethyl)-3-fluoro-benzene-...)
Show SMILES NCC(O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C8H10FNO3/c9-7-4(6(12)3-10)1-2-5(11)8(7)13/h1-2,6,11-13H,3,10H2
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140n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50019060
PNG
((+/-)4-(2-Amino-1-hydroxy-ethyl)-3-fluoro-benzene-...)
Show SMILES NCC(O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C8H10FNO3/c9-7-4(6(12)3-10)1-2-5(11)8(7)13/h1-2,6,11-13H,3,10H2
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210n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50019059
PNG
((+/-)3-Fluoro-4-(1-hydroxy-2-methylamino-ethyl)-be...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3
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260n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548503
PNG
(CHEMBL4754599)
Show SMILES NC1(CC1(F)c1ccccc1)c1ccccc1
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399n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548503
PNG
(CHEMBL4754599)
Show SMILES NC1(CC1(F)c1ccccc1)c1ccccc1
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399n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548499
PNG
(CHEMBL1196613)
Show SMILES NC1CC1(F)c1ccc(F)cc1
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428n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548504
PNG
(CHEMBL1193345)
Show SMILES NCC1CC1(F)c1ccccc1
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429n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50087520
PNG
((R)3-Fluoro-4-(1-hydroxy-2-methylamino-ethyl)-benz...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3/t7-/m0/s1
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560n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50029050
PNG
((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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660n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548502
PNG
(CHEMBL4756207)
Show SMILES NC1CC1(F)c1ccc(cc1)S(F)(F)(F)(F)F
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660n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548501
PNG
(CHEMBL4741170)
Show SMILES NC1CC1(F)c1ccc(cc1)C(F)(F)F
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911n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548501
PNG
(CHEMBL4741170)
Show SMILES NC1CC1(F)c1ccc(cc1)C(F)(F)F
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911n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50029050
PNG
((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548499
PNG
(CHEMBL1196613)
Show SMILES NC1CC1(F)c1ccc(F)cc1
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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548499
PNG
(CHEMBL1196613)
Show SMILES NC1CC1(F)c1ccc(F)cc1
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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548505
PNG
(CHEMBL1190691)
Show SMILES NC1CC1(F)c1ccc(Cl)cc1
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1.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50019059
PNG
((+/-)3-Fluoro-4-(1-hydroxy-2-methylamino-ethyl)-be...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1F
Show InChI InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548501
PNG
(CHEMBL4741170)
Show SMILES NC1CC1(F)c1ccc(cc1)C(F)(F)F
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1.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50548501
PNG
(CHEMBL4741170)
Show SMILES NC1CC1(F)c1ccc(cc1)C(F)(F)F
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1.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548505
PNG
(CHEMBL1190691)
Show SMILES NC1CC1(F)c1ccc(Cl)cc1
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2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548503
PNG
(CHEMBL4754599)
Show SMILES NC1(CC1(F)c1ccccc1)c1ccccc1
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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548503
PNG
(CHEMBL4754599)
Show SMILES NC1(CC1(F)c1ccccc1)c1ccccc1
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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548507
PNG
(CHEMBL4758101)
Show SMILES COc1ccc(cc1OC)C1(F)CC1N
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3.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50548506
PNG
(CHEMBL561746)
Show SMILES Cc1ccc(cc1)C1(F)CC1N
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3.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50087512
PNG
((+)-adrenaline | (S)-adrenaline | CHEMBL42280)
Show SMILES CNC[C@@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115726
BindingDB Entry DOI: 10.7270/Q2XW4PD4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM55121
PNG
(3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...)
Show SMILES NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
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1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50087512
PNG
((+)-adrenaline | (S)-adrenaline | CHEMBL42280)
Show SMILES CNC[C@@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding of [3H]-dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 43: 1611-9 (2000)


BindingDB Entry DOI: 10.7270/Q25M64ZV
More data for this
Ligand-Target Pair
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