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Compile Data Set for Download or QSAR

Found 776 hits with Last Name = 'greiner' and Initial = 'e'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127165
PNG
(10-hydroxy-17-methoxy-4,13-dimethyl-(13R,17S)-12-o...)
Show SMILES CO[C@]12CCC(=O)[C@]3(C)Oc4c5c(CC1N(C)CC[C@@]235)ccc4O
Show InChI InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13?,17-,18-,19+/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1) antagonist


J Med Chem 45: 5378-83 (2002)


Article DOI: 10.1021/jm020940p
BindingDB Entry DOI: 10.7270/Q2R21244
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127162
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-propyl-(13R,17S)...)
Show SMILES CCCN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)OCCCc1ccccc1)ccc5O
Show InChI InChI=1S/C28H33NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,23,26,30H,2,6,9,12-18H2,1H3/t23?,26-,27-,28+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127170
PNG
(4-cyclobutylmethyl-10-hydroxy-17-(3-phenylpropoxy)...)
Show SMILES Oc1ccc2CC3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO4/c32-23-12-11-22-18-25-30(34-17-5-10-20-6-2-1-3-7-20)14-13-24(33)28-29(30,26(22)27(23)35-28)15-16-31(25)19-21-8-4-9-21/h1-3,6-7,11-12,21,25,28,32H,4-5,8-10,13-19H2/t25?,28-,29-,30+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127162
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-propyl-(13R,17S)...)
Show SMILES CCCN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)OCCCc1ccccc1)ccc5O
Show InChI InChI=1S/C28H33NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,23,26,30H,2,6,9,12-18H2,1H3/t23?,26-,27-,28+/m0/s1
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0.370n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183549
PNG
((S)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118598
PNG
(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-1-(3-p...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H31F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-15,24,29H,16-22H2/b7-4+
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0.450n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127170
PNG
(4-cyclobutylmethyl-10-hydroxy-17-(3-phenylpropoxy)...)
Show SMILES Oc1ccc2CC3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO4/c32-23-12-11-22-18-25-30(34-17-5-10-20-6-2-1-3-7-20)14-13-24(33)28-29(30,26(22)27(23)35-28)15-16-31(25)19-21-8-4-9-21/h1-3,6-7,11-12,21,25,28,32H,4-5,8-10,13-19H2/t25?,28-,29-,30+/m0/s1
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0.460n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50249017
PNG
(14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127170
PNG
(4-cyclobutylmethyl-10-hydroxy-17-(3-phenylpropoxy)...)
Show SMILES Oc1ccc2CC3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C30H35NO4/c32-23-12-11-22-18-25-30(34-17-5-10-20-6-2-1-3-7-20)14-13-24(33)28-29(30,26(22)27(23)35-28)15-16-31(25)19-21-8-4-9-21/h1-3,6-7,11-12,21,25,28,32H,4-5,8-10,13-19H2/t25?,28-,29-,30+/m0/s1
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0.490n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183539
PNG
(CHEMBL381256 | CHEMBL429492 | trans-(R,R)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127166
PNG
(10-hydroxy-4-phenethyl-17-(3-phenylpropoxy)-(13R,1...)
Show SMILES Oc1ccc2CC3N(CCc4ccccc4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C33H35NO4/c35-26-14-13-25-22-28-33(37-21-7-12-23-8-3-1-4-9-23)17-15-27(36)31-32(33,29(25)30(26)38-31)18-20-34(28)19-16-24-10-5-2-6-11-24/h1-6,8-11,13-14,28,31,35H,7,12,15-22H2/t28?,31-,32-,33+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50056569
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperaz...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-24-9-5-21(6-10-24)28(22-7-11-25(30)12-8-22)34-18-17-32-13-15-33(16-14-32)20-26-19-23-3-1-2-4-27(23)31-26/h1-12,19,28,31H,13-18,20H2
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0.700n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.700n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.710n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.710n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50118600
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)34-18-15-21-13-16-33(17-14-21)20-27-19-24-3-1-2-4-28(24)32-27/h1-12,19,21,29,32H,13-18,20H2
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0.730n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118600
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)34-18-15-21-13-16-33(17-14-21)20-27-19-24-3-1-2-4-28(24)32-27/h1-12,19,21,29,32H,13-18,20H2
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0.730n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50183539
PNG
(CHEMBL381256 | CHEMBL429492 | trans-(R,R)-4-[2-[bi...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23/h1-13,22,26,29-30H,14-21H2/t26-,29-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183535
PNG
((R)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.810n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.


J Med Chem 45: 5378-83 (2002)


Article DOI: 10.1021/jm020940p
BindingDB Entry DOI: 10.7270/Q2R21244
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50026994
PNG
(CHEMBL2113646)
Show SMILES CCO[C@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C28H29NO4/c1-2-31-28-14-19-18-5-3-4-6-21(18)32-24(19)26-27(28)11-12-29(15-16-7-8-16)22(28)13-17-9-10-20(30)25(33-26)23(17)27/h3-6,9-10,16,22,26,30H,2,7-8,11-15H2,1H3/t22-,26+,27+,28-/m1/s1
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0.880n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1) antagonist


J Med Chem 45: 5378-83 (2002)


Article DOI: 10.1021/jm020940p
BindingDB Entry DOI: 10.7270/Q2R21244
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM22199
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+
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0.900n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183545
PNG
(CHEMBL444540 | R-(-)-4-[2-[bis-(4-fluorophenyl)met...)
Show SMILES C[C@@H](CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C30H35F2NO/c1-23(21-25-5-3-2-4-6-25)22-33-18-15-24(16-19-33)17-20-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27/h2-14,23-24,30H,15-22H2,1H3/t23-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183540
PNG
((S)-(-)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1...)
Show SMILES O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H33F2NO2/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23/h1-13,22,28-29,33H,14-21H2/t28-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127162
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-propyl-(13R,17S)...)
Show SMILES CCCN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)OCCCc1ccccc1)ccc5O
Show InChI InChI=1S/C28H33NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,23,26,30H,2,6,9,12-18H2,1H3/t23?,26-,27-,28+/m0/s1
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0.930n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50121331
PNG
(22-cyclopropylmethyl-2-ethoxy-13-methyl-(2S,13R)-1...)
Show SMILES CCO[C@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c5c(CC1N(CC1CC1)CCC235)ccc4O
Show InChI InChI=1S/C29H32N2O3/c1-3-33-29-15-20-19-6-4-5-7-21(19)30-26(20)27(2)28(29)12-13-31(16-17-8-9-17)23(29)14-18-10-11-22(32)25(34-27)24(18)28/h4-7,10-11,17,23,30,32H,3,8-9,12-16H2,1-2H3/t23?,27-,28?,29+/m0/s1
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0.960n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1) antagonist


J Med Chem 45: 5378-83 (2002)


Article DOI: 10.1021/jm020940p
BindingDB Entry DOI: 10.7270/Q2R21244
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118601
PNG
(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-1-(3-f...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C\C=C\c2ccco2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H29F2NO2/c28-24-9-5-22(6-10-24)27(23-7-11-25(29)12-8-23)32-20-15-21-13-17-30(18-14-21)16-1-3-26-4-2-19-31-26/h1-12,19,21,27H,13-18,20H2/b3-1+
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0.990n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50074501
PNG
(Butyl-ethyl-[2,5,6-trimethyl-7-(2,4,6-trimethyl-ph...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(c(C)c(C)c12)-c1c(C)cc(C)cc1C
Show InChI InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
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1n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Affinity for the Corticotropin releasing factor receptor 1 (CRHR1) was determined in rat brain


J Med Chem 46: 3559-62 (2003)


Article DOI: 10.1021/jm034077k
BindingDB Entry DOI: 10.7270/Q2NS0VN9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50026996
PNG
(CHEMBL2113654)
Show SMILES CCO[C@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c5c(C[C@H]1N(CC=C)CC[C@@]235)ccc4O
Show InChI InChI=1S/C27H28N2O3/c1-3-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(17-7-5-6-8-19(17)28-23)15-27(26,31-4-2)21(29)14-16/h3,5-10,21,25,28,30H,1,4,11-15H2,2H3/t21-,25+,26+,27-/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80


J Med Chem 45: 5378-83 (2002)


Article DOI: 10.1021/jm020940p
BindingDB Entry DOI: 10.7270/Q2R21244
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50118606
PNG
(1-(benzofuran-2-ylmethyl)-4-(2-(bis(4-fluorophenyl...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3o2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H29F2NO2/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)33-18-15-21-13-16-32(17-14-21)20-27-19-24-3-1-2-4-28(24)34-27/h1-12,19,21,29H,13-18,20H2
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1.01n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118606
PNG
(1-(benzofuran-2-ylmethyl)-4-(2-(bis(4-fluorophenyl...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3o2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H29F2NO2/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)33-18-15-21-13-16-32(17-14-21)20-27-19-24-3-1-2-4-28(24)34-27/h1-12,19,21,29H,13-18,20H2
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1.01n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126823
PNG
(1-(4-bromobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H28BrF2NO/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126814
PNG
(1-(4-(trifluoromethyl)benzyl)-4-(2-(bis(4-fluoroph...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28F5NO/c29-25-9-3-22(4-10-25)27(23-5-11-26(30)12-6-23)35-18-15-20-13-16-34(17-14-20)19-21-1-7-24(8-2-21)28(31,32)33/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50183532
PNG
(4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1-(3,4-di...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(CC2=Cc3ccccc3CC2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H33F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-4,7-14,21,23,31H,5-6,15-20,22H2
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1.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from DAT


J Med Chem 49: 1766-72 (2006)


Article DOI: 10.1021/jm050766f
BindingDB Entry DOI: 10.7270/Q2KS6R5F
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126814
PNG
(1-(4-(trifluoromethyl)benzyl)-4-(2-(bis(4-fluoroph...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28F5NO/c29-25-9-3-22(4-10-25)27(23-5-11-26(30)12-6-23)35-18-15-20-13-16-34(17-14-20)19-21-1-7-24(8-2-21)28(31,32)33/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126823
PNG
(1-(4-bromobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H28BrF2NO/c28-24-7-1-21(2-8-24)19-31-16-13-20(14-17-31)15-18-32-27(22-3-9-25(29)10-4-22)23-5-11-26(30)12-6-23/h1-12,20,27H,13-19H2
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1.10n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50049363
PNG
(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-1-(3-p...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H33F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,24,29H,4,7,16-22H2
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1.10n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


Article DOI: 10.1021/jm020264r
BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127166
PNG
(10-hydroxy-4-phenethyl-17-(3-phenylpropoxy)-(13R,1...)
Show SMILES Oc1ccc2CC3N(CCc4ccccc4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1
Show InChI InChI=1S/C33H35NO4/c35-26-14-13-25-22-28-33(37-21-7-12-23-8-3-1-4-9-23)17-15-27(36)31-32(33,29(25)30(26)38-31)18-20-34(28)19-16-24-10-5-2-6-11-24/h1-6,8-11,13-14,28,31,35H,7,12,15-22H2/t28?,31-,32-,33+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126820
PNG
(1-(4-nitrobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2
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1.20n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126820
PNG
(1-(4-nitrobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2
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1.20n/an/an/an/an/an/an/an/a



University Heights

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from DAT in rat brain synaptosomes


Bioorg Med Chem 15: 1146-59 (2006)


Article DOI: 10.1016/j.bmc.2006.09.070
BindingDB Entry DOI: 10.7270/Q2M61JXC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50126817
PNG
(4-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28F2N2O/c29-26-9-5-24(6-10-26)28(25-7-11-27(30)12-8-25)33-18-15-21-13-16-32(17-14-21)20-23-3-1-22(19-31)2-4-23/h1-12,21,28H,13-18,20H2
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1.20n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
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