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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 260.3
BDBM30712
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Wt: 168.2
BDBM36024
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Wt: 169.1
BDBM35234
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Wt: 277.4
BDBM82071
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Wt: 202.2
BDBM85709
Wt: 183.2
BDBM84342
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Wt: 230.0
BDBM50016897
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Wt: 255.3
BDBM50022784
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Wt: 151.2
BDBM50022722
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Wt: 211.2
BDBM50026777
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Wt: 206.3
BDBM50106731
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Wt: 197.2
BDBM50118702
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Wt: 230.3
BDBM50133232
Wt: 200.2
BDBM50241196
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Wt: 200.2
BDBM50379819
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Displayed 1 to 15 (of 170 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 777 hits in this display   
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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.100n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.159n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.190n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50133232
PNG
((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex


J Med Chem 46: 4188-95 (2003)


Article DOI: 10.1021/jm030205t
BindingDB Entry DOI: 10.7270/Q2Z320C1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.210n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.251n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.251n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.260n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.260n/an/an/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by PDSP Ki Database




Biochem Biophys Res Commun 184: 752-9 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7NB1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]-5-HT trifluoroacetate as radioligand


J Med Chem 41: 2243-51 (1998)


Article DOI: 10.1021/jm970513p
BindingDB Entry DOI: 10.7270/Q28K7872
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.316n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.346n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
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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0.390n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro rat alpha-2D adrenergic receptor binding using p-aminoclonidine


J Med Chem 43: 1423-6 (2001)


Article DOI: 10.1021/jm000128r
BindingDB Entry DOI: 10.7270/Q2C828HK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
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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0.390n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-2D adrenergic receptor


J Med Chem 43: 765-8 (2000)


Article DOI: 10.1021/jm990569e
BindingDB Entry DOI: 10.7270/Q2251HDX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.400n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]-5-HT trifluoroacetate as radioligand


J Med Chem 41: 2243-51 (1998)


Article DOI: 10.1021/jm970513p
BindingDB Entry DOI: 10.7270/Q28K7872
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
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
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0.5n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Italia

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 352: 276-82 (1995)


BindingDB Entry DOI: 10.7270/Q2Q52N48
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.562n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM85709
PNG
(S18616)
Show SMILES NC1=NC2(CO1)CCc1ccccc1C2
Show InChI InChI=1S/C12H14N2O/c13-11-14-12(8-15-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H2,13,14)
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0.631n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.640n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.760n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.790n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Pharmacol Exp Ther 259: 323-9 (1991)


BindingDB Entry DOI: 10.7270/Q2Z899WV
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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0.810n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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1n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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1.26n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




Synapse 32: 198-211 (1999)


Article DOI: 10.1002/(SICI)1098-2396(19990601)32:3
BindingDB Entry DOI: 10.7270/Q2JH3JQX
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.28n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1362-7 (1994)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q24X569K
More data for this
Ligand-Target Pair
HTR1D


(RAT)
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.28n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.30n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.36n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 138-45 (2003)


Article DOI: 10.1124/jpet.103.053975
BindingDB Entry DOI: 10.7270/Q28W3BVJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Life Sci 19: 69-76 (1976)


BindingDB Entry DOI: 10.7270/Q23B5XNK
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.44n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 1362-7 (1994)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q24X569K
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.45n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Mol Pharmacol 42: 1-5 (1992)


BindingDB Entry DOI: 10.7270/Q2WH2NGR
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of binding of [3H]-MK-91 to Alpha-2 adrenergic receptor in bovine pineal


J Med Chem 38: 3415-44 (1995)


Article DOI: 10.1021/jm00018a001
BindingDB Entry DOI: 10.7270/Q20G3J6W
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
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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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane


J Med Chem 25: 75-81 (1982)


Article DOI: 10.1021/jm00343a015
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
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
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1.80n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 222: 61-5 (1982)


BindingDB Entry DOI: 10.7270/Q2DV1HCG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The ability to displace [3H]clonidine from the Alpha-2 adrenergic receptor was determined in rat brain membrane


J Med Chem 25: 1389-401 (1982)


Article DOI: 10.1021/jm00354a001
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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2.00n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50133232
PNG
((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
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2n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand


J Med Chem 46: 4188-95 (2003)


Article DOI: 10.1021/jm030205t
BindingDB Entry DOI: 10.7270/Q2Z320C1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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2.03n/an/an/an/an/an/an/an/a



Mayo Clinic Jacksonville

Curated by PDSP Ki Database




Eur J Pharmacol 340: 249-58 (1997)


BindingDB Entry DOI: 10.7270/Q2V69H3D
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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2.04n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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2.51n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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2.51n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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3.14n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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3.16n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 1192-205 (2000)


BindingDB Entry DOI: 10.7270/Q28P5Z2C
More data for this
Ligand-Target Pair
adrenergic Alpha2


(PIG)
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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3.19n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 735-40 (1994)


BindingDB Entry DOI: 10.7270/Q2VD6X0Z
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM30712
PNG
(6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...)
Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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3.30n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




Mol Pharmacol 42: 1-5 (1992)


BindingDB Entry DOI: 10.7270/Q2WH2NGR
More data for this
Ligand-Target Pair
ADRA2A


(MOUSE)
BDBM50241196
PNG
((R)-5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole |...)
Show SMILES C[C@@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1
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3.39n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Biochem Pharmacol 55: 1035-43 (1998)


BindingDB Entry DOI: 10.7270/Q2T72G01
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50133232
PNG
((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
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Article
PubMed
3.40n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand


J Med Chem 46: 4188-95 (2003)


Article DOI: 10.1021/jm030205t
BindingDB Entry DOI: 10.7270/Q2Z320C1
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 777 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM11
JPEG
BDBM36024
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-9.529.89-19.41.676.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36024
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-9.1012.8-21.91.59524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM4
JPEG
BDBM36024
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-3.530.1-340.6106.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM4
JPEG
BDBM36024
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-3.2022.0-250.560524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)