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Compile Data Set for Download or QSAR

Found 400 hits with Last Name = 'guare' and Initial = 'jp'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071654
PNG
(3-{1-[4-(5-Methylsulfanyl-1,1,3-trioxo-1,3-dihydro...)
Show SMILES CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O5S2/c1-33-18-8-9-22-19(16-18)23(28)26(34(22,30)31)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)32-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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0.0570n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071655
PNG
(3-{1-[4-(5-Methoxy-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES COc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O6S/c1-32-18-8-9-22-19(16-18)23(28)26(34(22,30)31)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)33-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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0.0640n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.0770n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071652
PNG
(6-Fluoro-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Fc1ccc2n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c(=O)oc2c1
Show InChI InChI=1S/C23H24FN3O5S/c24-16-7-8-19-20(15-16)32-23(29)27(19)17-9-13-25(14-10-17)11-3-4-12-26-22(28)18-5-1-2-6-21(18)33(26,30)31/h1-2,5-8,15,17H,3-4,9-14H2
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0.0840n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071651
PNG
(3-{1-[4-(5-Methyl-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-22-19(16-17)23(28)26(33(22,30)31)13-5-4-12-25-14-10-18(11-15-25)27-20-6-2-3-7-21(20)32-24(27)29/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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0.0990n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071646
PNG
(3-{1-[4-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3oc2=O)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C23H25N3O5S/c27-22-18-7-1-4-10-21(18)32(29,30)25(22)14-6-5-13-24-15-11-17(12-16-24)26-19-8-2-3-9-20(19)31-23(26)28/h1-4,7-10,17H,5-6,11-16H2
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0.120n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071661
PNG
(3-{1-[4-(5-Nitro-1,1,3-trioxo-1,3-dihydro-1lambda*...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24N4O7S/c28-22-18-15-17(27(30)31)7-8-21(18)35(32,33)25(22)12-4-3-11-24-13-9-16(10-14-24)26-19-5-1-2-6-20(19)34-23(26)29/h1-2,5-8,15-16H,3-4,9-14H2
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0.130n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071653
PNG
(3-{1-[4-(6-Nitro-1,1,3-trioxo-1,3-dihydro-1lambda*...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CCCCN3CCC(CC3)n3c4ccccc4oc3=O)S(=O)(=O)c2c1
Show InChI InChI=1S/C23H24N4O7S/c28-22-18-8-7-17(27(30)31)15-21(18)35(32,33)25(22)12-4-3-11-24-13-9-16(10-14-24)26-19-5-1-2-6-20(19)34-23(26)29/h1-2,5-8,15-16H,3-4,9-14H2
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0.160n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.170n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for alpha 1a receptor in human prostate tissue preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.240n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human prostate tissue preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071649
PNG
(3-{1-[4-(5-Fluoro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Fc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24FN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.270n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071656
PNG
(2-{4-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-pip...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H26N4O3/c29-22-18-7-1-2-8-19(18)23(30)27(22)14-6-5-13-26-15-11-17(12-16-26)28-21-10-4-3-9-20(21)25-24(28)31/h1-4,7-10,17H,5-6,11-16H2,(H,25,31)
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0.280n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor using 0.1 nM [3H]-8-OH-DPAT (8-hydroxy-2-(di-n-propylamino)tet-ralin), from rat hippocampal ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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0.770n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex


J Med Chem 28: 1756-9 (1986)


Article DOI: 10.1021/jm00150a002
BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human Alpha-1a adrenergic receptor stably expressed in Chinese...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064709
PNG
(1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2cc(OC)c(cc2F)C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3
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0.810n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064738
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-2-trifluorome...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064735
PNG
(1-(1-{4-[1-(2,4-Dimethyl-1-oxy-pyridin-3-ylmethyl)...)
Show SMILES COc1cc(OC2CCN(Cc3c(C)cc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C34H40N4O6/c1-23-10-19-37(41)24(2)30(23)21-35-15-13-27(14-16-35)44-28-8-9-29(32(20-28)42-3)33(39)36-17-11-26(12-18-36)38-31-7-5-4-6-25(31)22-43-34(38)40/h4-10,19-20,26-27H,11-18,21-22H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064734
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(2,4,6-trimethyl-1-o...)
Show SMILES COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H41FN4O6/c1-22-17-23(2)40(43)24(3)29(22)20-37-13-11-27(12-14-37)46-33-19-32(44-4)28(18-30(33)36)34(41)38-15-9-26(10-16-38)39-31-8-6-5-7-25(31)21-45-35(39)42/h5-8,17-19,26-27H,9-16,20-21H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064733
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(2-methyl-1-oxy-pyri...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H37FN4O6/c1-22-23(7-5-13-37(22)41)20-35-14-11-26(12-15-35)44-31-19-30(42-2)27(18-28(31)34)32(39)36-16-9-25(10-17-36)38-29-8-4-3-6-24(29)21-43-33(38)40/h3-8,13,18-19,25-26H,9-12,14-17,20-21H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human plasma renin


J Med Chem 28: 1756-9 (1986)


Article DOI: 10.1021/jm00150a002
BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071660
PNG
(5-Methyl-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-21-20(16-17)27(24(29)32-21)18-10-14-25(15-11-18)12-4-5-13-26-23(28)19-6-2-3-7-22(19)33(26,30)31/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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1.20n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064719
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-4-trifluorome...)
Show SMILES COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H34F4N4O6/c1-45-29-17-30(47-24-8-11-38(12-9-24)18-22-19-40(44)15-10-26(22)33(35,36)37)27(34)16-25(29)31(42)39-13-6-23(7-14-39)41-28-5-3-2-4-21(28)20-46-32(41)43/h2-5,10,15-17,19,23-24H,6-9,11-14,18,20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064741
PNG
(1-(1-{2-Methoxy-4-[1-(1-oxy-2-trifluoromethyl-pyri...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H35F3N4O6/c1-44-29-19-26(46-25-12-15-37(16-13-25)20-22-6-4-14-39(43)30(22)33(34,35)36)8-9-27(29)31(41)38-17-10-24(11-18-38)40-28-7-3-2-5-23(28)21-45-32(40)42/h2-9,14,19,24-25H,10-13,15-18,20-21H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex


J Med Chem 28: 1756-9 (1986)


Article DOI: 10.1021/jm00150a002
BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064725
PNG
(1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C36H44N4O6/c1-5-32-31(24(2)20-25(3)40(32)43)22-37-16-14-28(15-17-37)46-29-10-11-30(34(21-29)44-4)35(41)38-18-12-27(13-19-38)39-33-9-7-6-8-26(33)23-45-36(39)42/h6-11,20-21,27-28H,5,12-19,22-23H2,1-4H3
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50019848
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...)
Show SMILES C1CN=C(N1)C1COc2ccccc2O1
Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


Article DOI: 10.1021/jm00366a007
BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of hog kidney renin


J Med Chem 28: 1756-9 (1986)


Article DOI: 10.1021/jm00150a002
BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064736
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-((S)-1-oxy-5,6,7,8-t...)
Show SMILES COc1cc(OC2CCN(CC2)[C@H]2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3/t30-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064717
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-5,6,7,8-tetra...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064737
PNG
(1-(1-{4-[1-(2-Ethyl-1-oxy-pyridin-3-ylmethyl)-pipe...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)ccc[n+]1[O-]
Show InChI InChI=1S/C34H40N4O6/c1-3-30-24(8-6-16-37(30)41)22-35-17-14-27(15-18-35)44-28-10-11-29(32(21-28)42-2)33(39)36-19-12-26(13-20-36)38-31-9-5-4-7-25(31)23-43-34(38)40/h4-11,16,21,26-27H,3,12-15,17-20,22-23H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064739
PNG
(1-{1-[5-Fluoro-2-methoxy-4-(1-quinolin-5-yl-piperi...)
Show SMILES COc1cc(OC2CCN(CC2)c2cccc3ncccc23)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H35FN4O5/c1-43-32-21-33(45-25-13-18-38(19-14-25)31-10-4-8-29-26(31)7-5-15-37-29)28(36)20-27(32)34(41)39-16-11-24(12-17-39)40-30-9-3-2-6-23(30)22-44-35(40)42/h2-10,15,20-21,24-25H,11-14,16-19,22H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064740
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-((R)-1-oxy-5,6,7,8-t...)
Show SMILES COc1cc(OC2CCN(CC2)[C@@H]2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3/t30-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071658
PNG
(3-{1-[4-(6-Methanesulfonyl-1,1,3-trioxo-1,3-dihydr...)
Show SMILES CS(=O)(=O)c1ccc2C(=O)N(CCCCN3CCC(CC3)n3c4ccccc4oc3=O)S(=O)(=O)c2c1
Show InChI InChI=1S/C24H27N3O7S2/c1-35(30,31)18-8-9-19-22(16-18)36(32,33)26(23(19)28)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)34-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.40n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064713
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(5,6,7,8-tetrahydro-...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCCc3ncccc23)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O5/c1-43-32-21-33(45-25-13-18-38(19-14-25)31-10-4-8-29-26(31)7-5-15-37-29)28(36)20-27(32)34(41)39-16-11-24(12-17-39)40-30-9-3-2-6-23(30)22-44-35(40)42/h2-3,5-7,9,15,20-21,24-25,31H,4,8,10-14,16-19,22H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064730
PNG
(1-(1-{2-Methoxy-4-[1-(1-oxy-2-propyl-pyridin-3-ylm...)
Show SMILES CCCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)ccc[n+]1[O-]
Show InChI InChI=1S/C35H42N4O6/c1-3-7-31-25(9-6-17-38(31)42)23-36-18-15-28(16-19-36)45-29-11-12-30(33(22-29)43-2)34(40)37-20-13-27(14-21-37)39-32-10-5-4-8-26(32)24-44-35(39)41/h4-6,8-12,17,22,27-28H,3,7,13-16,18-21,23-24H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50027014
PNG
(1-(3-Chloro-pyridin-2-yl)-4-methyl-piperazine | CH...)
Show SMILES CN1CCN(CC1)c1ncccc1Cl
Show InChI InChI=1S/C10H14ClN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
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2.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


Article DOI: 10.1021/jm00366a007
BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50027027
PNG
(1-(3-Bromo-pyridin-2-yl)-4-methyl-piperazine | CHE...)
Show SMILES CN1CCN(CC1)c1ncccc1Br
Show InChI InChI=1S/C10H14BrN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


Article DOI: 10.1021/jm00366a007
BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.90n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50071656
PNG
(2-{4-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-pip...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H26N4O3/c29-22-18-7-1-2-8-19(18)23(30)27(22)14-6-5-13-26-15-11-17(12-16-26)28-21-10-4-3-9-20(21)25-24(28)31/h1-4,7-10,17H,5-6,11-16H2,(H,25,31)
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3n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071650
PNG
(6-Methyl-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c(=O)oc2c1
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-20-21(16-17)32-24(29)27(20)18-10-14-25(15-11-18)12-4-5-13-26-23(28)19-6-2-3-7-22(19)33(26,30)31/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


Article DOI: 10.1016/s0960-894x(98)00446-6
BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50064738
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-2-trifluorome...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3
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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064721
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-6,7-dihydro-5...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C34H37FN4O6/c1-43-31-20-32(45-24-12-17-36(18-13-24)29-8-9-30-25(29)6-4-14-38(30)42)27(35)19-26(31)33(40)37-15-10-23(11-16-37)39-28-7-3-2-5-22(28)21-44-34(39)41/h2-7,14,19-20,23-24,29H,8-13,15-18,21H2,1H3
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50064709
PNG
(1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2cc(OC)c(cc2F)C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064722
PNG
(1-(1-{2-Methoxy-4-[1-(4-methyl-1-oxy-pyridin-3-ylm...)
Show SMILES COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H38N4O6/c1-23-9-18-36(40)21-25(23)20-34-14-12-27(13-15-34)43-28-7-8-29(31(19-28)41-2)32(38)35-16-10-26(11-17-35)37-30-6-4-3-5-24(30)22-42-33(37)39/h3-9,18-19,21,26-27H,10-17,20,22H2,1-2H3
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3.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064711
PNG
(1-(1-{2-Methoxy-4-[1-(2-methyl-1-oxy-pyridin-3-ylm...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3
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4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
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