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Compile Data Set for Download or QSAR

Found 107 hits with Last Name = 'clarke' and Initial = 'fh'   
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
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042828
PNG
(4-Hydroxy-1-(9-mercaptomethyl-10-oxo-azecane-2-car...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C16H26N2O5S/c19-11-7-13(16(22)23)18(8-11)15(21)12-6-4-2-1-3-5-10(9-24)14(20)17-12/h10-13,19,24H,1-9H2,(H,17,20)(H,22,23)/t10?,11-,12?,13+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016895
PNG
(5-Methoxy-1-propyl-2,3,10,10a-tetrahydro-1H-9-oxa-...)
Show SMILES CCCN1CCC=C2C1COc1cccc(OC)c21 |c:6|
Show InChI InChI=1S/C16H21NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,6-8,13H,3,5,9-11H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042835
PNG
(1-(9-Mercaptomethyl-10-oxo-azecane-2-carbonyl)-pyr...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C16H26N2O4S/c19-14-11(10-23)6-3-1-2-4-7-12(17-14)15(20)18-9-5-8-13(18)16(21)22/h11-13,23H,1-10H2,(H,17,19)(H,21,22)/t11?,12?,13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)		BDBM50016900
PNG
((E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-...)
Show SMILES CN(C)CCCSc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to achieve half maximal inhibition of [3H]-clonidine binding to Alpha-2 adrenergic receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008790
PNG
(5-[Pyridin-4-yl-(3-trifluoromethyl-phenyl)-methyle...)
Show SMILES OC(=O)CCCCO\N=C(/c1ccncc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c19-18(20,21)15-5-3-4-14(12-15)17(13-7-9-22-10-8-13)23-26-11-2-1-6-16(24)25/h3-5,7-10,12H,1-2,6,11H2,(H,24,25)/b23-17+
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of Thromboxane synthase using [14C]-arachidonic acid as radioligand

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042827
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES OC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042827
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES OC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptam...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016883
PNG
(1-Propyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1cccc(O)c21
Show InChI InChI=1S/C15H21NO2/c1-2-8-16-9-4-5-11-12(16)10-18-14-7-3-6-13(17)15(11)14/h3,6-7,11-12,17H,2,4-5,8-10H2,1H3/t11-,12+/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM29644
PNG
((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM82427
PNG
(CAS_5985-38-6 | LEVORPHANOL-tartarate)
Show SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM82427
PNG
(CAS_5985-38-6 | LEVORPHANOL-tartarate)
Show SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 |r|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008798
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...)
Show SMILES OC(=O)CCCCCC[C@H]1C2CCC(C2)[C@H]1c1cccnc1 |THB:8:9:14:12.11|
Show InChI InChI=1S/C19H27NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h5-6,11,13-15,17,19H,1-4,7-10,12H2,(H,21,22)/t14?,15?,17-,19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016882
PNG
(1-Butyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-p...)
Show SMILES CCCCN1CCC[C@H]2[C@H]1COc1c(O)cccc21
Show InChI InChI=1S/C16H23NO2/c1-2-3-9-17-10-5-7-12-13-6-4-8-15(18)16(13)19-11-14(12)17/h4,6,8,12,14,18H,2-3,5,7,9-11H2,1H3/t12-,14-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016888
PNG
(1-Propyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C15H21NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/t12-,14-/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016890
PNG
(5-Methoxy-1-propyl-2,3,4,4a,10,10a-hexahydro-1H-9-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1cccc(OC)c21
Show InChI InChI=1S/C16H23NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/t12-,13+/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042832
PNG
(3-Hydroxy-2-[(9-mercaptomethyl-10-oxo-azecane-2-ca...)
Show SMILES OC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C14H24N2O5S/c17-7-11(14(20)21)16-13(19)10-6-4-2-1-3-5-9(8-22)12(18)15-10/h9-11,17,22H,1-8H2,(H,15,18)(H,16,19)(H,20,21)/t9?,10?,11-/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50228062
PNG
(CHEMBL165290)
Show SMILES [H][C@@]12COc3c(O)cccc3[C@@]1([H])CCCN2C
Show InChI InChI=1S/C13H17NO2/c1-14-7-3-5-9-10-4-2-6-12(15)13(10)16-8-11(9)14/h2,4,6,9,11,15H,3,5,7-8H2,1H3/t9-,11-/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042831
PNG
(6-Amino-2-[(9-mercaptomethyl-10-oxo-azecane-2-carb...)
Show SMILES NCCCC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C17H31N3O4S/c18-10-6-5-9-14(17(23)24)20-16(22)13-8-4-2-1-3-7-12(11-25)15(21)19-13/h12-14,25H,1-11,18H2,(H,19,21)(H,20,22)(H,23,24)/t12?,13?,14-/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016885
PNG
(1-Propyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1cc(O)ccc21
Show InChI InChI=1S/C15H21NO2/c1-2-7-16-8-3-4-12-13-6-5-11(17)9-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/t12-,14-/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016899
PNG
(8-Methoxy-1,5-dimethyl-2,3,4,4a,10,10a-hexahydro-1...)
Show SMILES COc1ccc(C)c2[C@H]3CCCN(C)[C@@H]3COc12
Show InChI InChI=1S/C15H21NO2/c1-10-6-7-13(17-3)15-14(10)11-5-4-8-16(2)12(11)9-18-15/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50497043
PNG
(CHEMBL3249802)
Show SMILES Cl.[H][C@]12Cc3ccc(O)cc3[C@](CCN1C)([C@H]2C)c1ccccc1 |r,THB:9:10:16:14.12.13,15:14:16:10.4.3|
Show InChI InChI=1S/C20H23NO.ClH/c1-14-19-12-15-8-9-17(22)13-18(15)20(14,10-11-21(19)2)16-6-4-3-5-7-16;/h3-9,13-14,19,22H,10-12H2,1-2H3;1H/t14-,19+,20+;/m0./s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50497043
PNG
(CHEMBL3249802)
Show SMILES Cl.[H][C@]12Cc3ccc(O)cc3[C@](CCN1C)([C@H]2C)c1ccccc1 |r,THB:9:10:16:14.12.13,15:14:16:10.4.3|
Show InChI InChI=1S/C20H23NO.ClH/c1-14-19-12-15-8-9-17(22)13-18(15)20(14,10-11-21(19)2)16-6-4-3-5-7-16;/h3-9,13-14,19,22H,10-12H2,1-2H3;1H/t14-,19+,20+;/m0./s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50228061
PNG
(CHEMBL163167)
Show SMILES CN1CCC=C2C1COc1ccc(O)cc21 |c:4|
Show InChI InChI=1S/C13H15NO2/c1-14-6-2-3-10-11-7-9(15)4-5-13(11)16-8-12(10)14/h3-5,7,12,15H,2,6,8H2,1H3
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n/an/a 20n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016886
PNG
(1,5-Dimethyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-...)
Show SMILES CN1CCC[C@H]2[C@H]1COc1c(O)ccc(C)c21
Show InChI InChI=1S/C14H19NO2/c1-9-5-6-12(16)14-13(9)10-4-3-7-15(2)11(10)8-17-14/h5-6,10-11,16H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM7962
PNG
(4-(2-Imidazol-1-yl-ethoxy)-benzoic acid; hydrochlo...)
Show SMILES OC(=O)c1ccc(OCCn2ccnc2)cc1
Show InChI InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
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n/an/a 28n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of Thromboxane synthase using [14C]-arachidonic acid as radioligand

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008794
PNG
(6-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hex-4-e...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1 |THB:7:8:13:11.10|
Show InChI InChI=1S/C18H23NO2/c20-17(21)7-3-1-2-6-16-13-8-9-14(11-13)18(16)15-5-4-10-19-12-15/h1-2,4-5,10,12-14,16,18H,3,6-9,11H2,(H,20,21)/b2-1-/t13?,14?,16-,18-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016884
PNG
(1-Propyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1c(O)cccc21
Show InChI InChI=1S/C15H21NO2/c1-2-8-16-9-4-6-11-12-5-3-7-14(17)15(12)18-10-13(11)16/h3,5,7,11,13,17H,2,4,6,8-10H2,1H3/t11-,13-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50016882
PNG
(1-Butyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-p...)
Show SMILES CCCCN1CCC[C@H]2[C@H]1COc1c(O)cccc21
Show InChI InChI=1S/C16H23NO2/c1-2-3-9-17-10-5-7-12-13-6-4-8-15(18)16(13)19-11-14(12)17/h4,6,8,12,14,18H,2-3,5,7,9-11H2,1H3/t12-,14-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-clonidine binding to alpha-2 adrenergic receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)		BDBM50016892
PNG
(5-Methoxy-1,7-dimethyl-2,3,4,4a,10,10a-hexahydro-1...)
Show SMILES COc1cc(C)cc2OC[C@@H]3[C@H](CCCN3C)c12
Show InChI InChI=1S/C15H21NO2/c1-10-7-13(17-3)15-11-5-4-6-16(2)12(11)9-18-14(15)8-10/h7-8,11-12H,4-6,9H2,1-3H3/t11-,12+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008800
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hept-5-...)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1 |THB:8:9:14:12.11|
Show InChI InChI=1S/C19H25NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h1,3,5-6,11,13-15,17,19H,2,4,7-10,12H2,(H,21,22)/b3-1-/t14?,15?,17-,19-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Rattus norvegicus (Rat))		BDBM50007406
PNG
(1-(3-(trifluoromethyl)phenyl)piperazine | 1-(3-Tri...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
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n/an/a 51n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to achieve half maximal inhibition of [125I]- Iodocyanopindolol binding to 5-hydroxytryptamine 1B receptor at...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
D(1A)/D(2) dopamine receptor


(BOVINE)		BDBM50016894
PNG
(1-Propyl-2,3,10,10a-tetrahydro-1H-9-oxa-1-aza-phen...)
Show SMILES CCCN1CCC=C2C1COc1ccc(O)cc21 |c:6|
Show InChI InChI=1S/C15H19NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h4-6,9,14,17H,2-3,7-8,10H2,1H3
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n/an/a 51n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine recepto...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM82507
PNG
((+/-)-Methadone | CAS_5967-73-7 | METHADONE | Meth...)
Show SMILES CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM82507
PNG
((+/-)-Methadone | CAS_5967-73-7 | METHADONE | Meth...)
Show SMILES CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor assessed as relative receptor affinity by scintillation counting

J Med Chem 21: 600-6 (1978)


Article DOI: 10.1021/jm00205a003
BindingDB Entry DOI: 10.7270/Q2WM1HDV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008797
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptano...)
Show SMILES OC(=O)CCCCCC[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1 |THB:8:9:14:12.11|
Show InChI InChI=1S/C19H27NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h5-6,11,13-15,17,19H,1-4,7-10,12H2,(H,21,22)/t14?,15?,17-,19-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008801
PNG
(7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hept-5-...)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1C2CCC(C2)C1c1cccnc1 |THB:8:9:14:12.11|
Show InChI InChI=1S/C19H25NO2/c21-18(22)8-4-2-1-3-7-17-14-9-10-15(12-14)19(17)16-6-5-11-20-13-16/h1,3,5-6,11,13-15,17,19H,2,4,7-10,12H2,(H,21,22)/b3-1-/t14?,15?,17-,19?/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042830
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES SCC1CCCCCCC(NC1=O)C(=O)Nc1cccnc1
Show InChI InChI=1S/C16H23N3O2S/c20-15-12(11-22)6-3-1-2-4-8-14(19-15)16(21)18-13-7-5-9-17-10-13/h5,7,9-10,12,14,22H,1-4,6,8,11H2,(H,18,21)(H,19,20)
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n/an/a 59n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042829
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES CS(=O)(=O)CCCNC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C15H28N2O4S2/c1-23(20,21)10-6-9-16-15(19)13-8-5-3-2-4-7-12(11-22)14(18)17-13/h12-13,22H,2-11H2,1H3,(H,16,19)(H,17,18)
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n/an/a 63n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50016890
PNG
(5-Methoxy-1-propyl-2,3,4,4a,10,10a-hexahydro-1H-9-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1cccc(OC)c21
Show InChI InChI=1S/C16H23NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/t12-,13+/m0/s1
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n/an/a 71n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-clonidine binding to alpha-2 adrenergic receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016881
PNG
(1-Propyl-2,3,10,10a-tetrahydro-1H-9-oxa-1-aza-phen...)
Show SMILES CCCN1CCC=C2C1COc1ccccc21 |c:6|
Show InChI InChI=1S/C15H19NO/c1-2-9-16-10-5-7-12-13-6-3-4-8-15(13)17-11-14(12)16/h3-4,6-8,14H,2,5,9-11H2,1H3
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n/an/a 74n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016892
PNG
(5-Methoxy-1,7-dimethyl-2,3,4,4a,10,10a-hexahydro-1...)
Show SMILES COc1cc(C)cc2OC[C@@H]3[C@H](CCCN3C)c12
Show InChI InChI=1S/C15H21NO2/c1-10-7-13(17-3)15-11-5-4-6-16(2)12(11)9-18-14(15)8-10/h7-8,11-12H,4-6,9H2,1-3H3/t11-,12+/m0/s1
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n/an/a 75n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50016886
PNG
(1,5-Dimethyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-...)
Show SMILES CN1CCC[C@H]2[C@H]1COc1c(O)ccc(C)c21
Show InChI InChI=1S/C14H19NO2/c1-9-5-6-12(16)14-13(9)10-4-3-7-15(2)11(10)8-17-14/h5-6,10-11,16H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
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n/an/a 76n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor ...

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(BOVINE)		BDBM50016884
PNG
(1-Propyl-2,3,4,4a,10,10a-hexahydro-1H-9-oxa-1-aza-...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1c(O)cccc21
Show InChI InChI=1S/C15H21NO2/c1-2-8-16-9-4-6-11-12-5-3-7-14(17)15(12)18-10-13(11)16/h3,5,7,11,13,17H,2,4,6,8-10H2,1H3/t11-,13-/m1/s1
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n/an/a 77n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]-clonidine binding to alpha-2 adrenergic receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50008793
PNG
(6-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-hex-4-e...)
Show SMILES OC(=O)CC\C=C/C[C@@H]1C2CCC(C2)[C@H]1c1cccnc1 |THB:7:8:13:11.10|
Show InChI InChI=1S/C18H23NO2/c20-17(21)7-3-1-2-6-16-13-8-9-14(11-13)18(16)15-5-4-10-19-12-15/h1-2,4-5,10,12-14,16,18H,3,6-9,11H2,(H,20,21)/b2-1-/t13?,14?,16-,18+/m1/s1
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n/an/a 78n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid

J Med Chem 34: 1790-7 (1991)


BindingDB Entry DOI: 10.7270/Q2BR8R47
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50042836
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES OCCOCCNC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C15H28N2O4S/c18-8-10-21-9-7-16-15(20)13-6-4-2-1-3-5-12(11-22)14(19)17-13/h12-13,18,22H,1-11H2,(H,16,20)(H,17,19)
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n/an/a 84n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney

J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)		BDBM50016891
PNG
(5-Methoxy-7-methyl-1-propyl-2,3,4,4a,10,10a-hexahy...)
Show SMILES CCCN1CCC[C@H]2[C@H]1COc1cc(C)cc(OC)c21
Show InChI InChI=1S/C17H25NO2/c1-4-7-18-8-5-6-13-14(18)11-20-16-10-12(2)9-15(19-3)17(13)16/h9-10,13-14H,4-8,11H2,1-3H3/t13-,14+/m0/s1
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n/an/a 86n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Concentration necessary to achieve half maximal inhibition of [3H]ketanserin, binds to 5-hydroxytryptamine 2 receptor at 1 uM

J Med Chem 32: 720-7 (1989)


BindingDB Entry DOI: 10.7270/Q2639NQ6
More data for this
Ligand-Target Pair
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