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Compile Data Set for Download or QSAR

Found 486 hits with Last Name = 'cioffi' and Initial = 'cl'   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334454
PNG
(CHEMBL1643895 | Ramosetron | US9045501, Ramosetron)
Show SMILES Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc12 |r|
Show InChI InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007102
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 |THB:16:15:1:10.4.3|
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16-,18+,19-/m0/s1
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0.0730n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50007102
PNG
(6,11-Dimethyl-3-(tetrahydro-furan-2-ylmethyl)-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 |THB:16:15:1:10.4.3|
Show InChI InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13-,16-,18+,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123995
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1ccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |TLB:20:19:13:24.10.11,25:24:13:19.17.18|
Show InChI InChI=1S/C25H32N2O/c1-17-24-14-19-6-7-21(26-20-8-10-22(28-3)11-9-20)15-23(19)25(17,2)12-13-27(24)16-18-4-5-18/h6-11,15,17-18,24,26H,4-5,12-14,16H2,1-3H3/t17-,24?,25-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123995
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1ccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |TLB:20:19:13:24.10.11,25:24:13:19.17.18|
Show InChI InChI=1S/C25H32N2O/c1-17-24-14-19-6-7-21(26-20-8-10-22(28-3)11-9-20)15-23(19)25(17,2)12-13-27(24)16-18-4-5-18/h6-11,15,17-18,24,26H,4-5,12-14,16H2,1-3H3/t17-,24?,25-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123997
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3,15:16:1:21.19.20|
Show InChI InChI=1S/C23H29N3/c1-16-22-12-18-7-8-19(25-20-4-3-10-24-14-20)13-21(18)23(16,2)9-11-26(22)15-17-5-6-17/h3-4,7-8,10,13-14,16-17,22,25H,5-6,9,11-12,15H2,1-2H3/t16-,22?,23-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM93624
PNG
(5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4...)
Show SMILES Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
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0.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50085020
PNG
(((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,...)
Show SMILES [H][C@]12Cc3ccc(Nc4ccccc4)cc3[C@@](C)(CCN1CC1CC1)[C@H]2C |THB:21:20:25:15.3.2,14:15:25:20.18.19|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23?,24-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123988
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4ccc(C)cc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-17-4-9-21(10-5-17)26-22-11-8-20-14-24-18(2)25(3,23(20)15-22)12-13-27(24)16-19-6-7-19/h4-5,8-11,15,18-19,24,26H,6-7,12-14,16H2,1-3H3/t18-,24?,25-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123997
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3,15:16:1:21.19.20|
Show InChI InChI=1S/C23H29N3/c1-16-22-12-18-7-8-19(25-20-4-3-10-24-14-20)13-21(18)23(16,2)9-11-26(22)15-17-5-6-17/h3-4,7-8,10,13-14,16-17,22,25H,5-6,9,11-12,15H2,1-2H3/t16-,22?,23-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334442
PNG
((S)-2-methyl-7-(quinuclidin-3-yl)-7,8-dihydropyraz...)
Show SMILES Cn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:6.5,(21.53,-4.9,;20.98,-3.46,;22.01,-1.72,;20.85,-.68,;20.86,.86,;19.52,1.63,;19.51,3.17,;18.18,3.93,;18.18,5.47,;19.52,6.24,;20.85,5.47,;20.85,3.94,;19.34,4.44,;19.66,5.08,;18.19,.86,;16.85,1.65,;18.19,-.68,;16.86,-1.45,;16.85,-2.99,;18.19,-3.76,;19.52,-2.99,;19.52,-1.45,)|
Show InChI InChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,9,11,15,18H,5-8,10H2,1H3/t15-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334453
PNG
((S)-5-methyl-2-(quinuclidin-3-yl)-2,3-dihydropyrro...)
Show SMILES Cn1cc2CN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:6.5,(4.39,-34,;3.85,-32.56,;4.88,-30.82,;3.72,-29.78,;3.73,-28.24,;2.39,-27.47,;2.38,-25.93,;1.05,-25.17,;1.05,-23.63,;2.39,-22.86,;3.72,-23.63,;3.72,-25.16,;2.21,-24.66,;2.53,-24.02,;1.06,-28.24,;-.28,-27.45,;1.06,-29.78,;-.27,-30.55,;-.28,-32.09,;1.06,-32.86,;2.39,-32.09,;2.39,-30.55,)|
Show InChI InChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50124002
PNG
(8-Amino-3-cyclopropylmethyl-6,11-dimethyl-3,4,5,6-...)
Show SMILES C[C@H]1C2N(CC3CC3)CC[C@]1(C)c1cc(N)ccc1C2=O |TLB:4:3:19.12.18:1,13:12:1:3.9.8,THB:20:19:1:3.9.8|
Show InChI InChI=1S/C18H24N2O/c1-11-16-17(21)14-6-5-13(19)9-15(14)18(11,2)7-8-20(16)10-12-3-4-12/h5-6,9,11-12,16H,3-4,7-8,10,19H2,1-2H3/t11-,16?,18-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334452
PNG
((R)-5-methyl-2-(quinuclidin-3-yl)-2,3-dihydropyrro...)
Show SMILES Cn1cc2CN([C@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wU:6.5,(-3.65,-33.57,;-4.2,-32.13,;-3.17,-30.38,;-4.32,-29.35,;-4.32,-27.8,;-5.66,-27.04,;-5.66,-25.5,;-7,-24.74,;-6.99,-23.19,;-5.66,-22.42,;-4.33,-23.2,;-4.33,-24.73,;-5.83,-24.22,;-5.51,-23.59,;-6.98,-27.8,;-8.33,-27.02,;-6.99,-29.35,;-8.32,-30.12,;-8.32,-31.66,;-6.98,-32.43,;-5.66,-31.66,;-5.65,-30.12,)|
Show InChI InChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123988
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES C[C@H]1C2Cc3ccc(Nc4ccc(C)cc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-17-4-9-21(10-5-17)26-22-11-8-20-14-24-18(2)25(3,23(20)15-22)12-13-27(24)16-19-6-7-19/h4-5,8-11,15,18-19,24,26H,6-7,12-14,16H2,1-3H3/t18-,24?,25-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM99936
PNG
(US8501729, 32)
Show SMILES O=C1N(CCc2cn(Cc3ccccc3)c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:21.24,(-4.69,1.64,;-3.2,1.24,;-2.15,2.37,;-.62,2.26,;.25,.99,;-.17,-.57,;.73,-1.82,;-.17,-3.06,;.23,-4.55,;1.71,-4.95,;2.11,-6.44,;3.6,-6.84,;4.69,-5.75,;4.29,-4.26,;2.8,-3.86,;-1.64,-2.59,;-2.97,-3.36,;-4.3,-2.59,;-4.3,-1.05,;-2.97,-.28,;-1.64,-1.05,;-2.55,3.86,;-4.04,4.26,;-4.44,5.75,;-3.35,6.84,;-1.86,6.44,;-1.46,4.95,;-2.95,4.61,;-2.95,6.15,)|
Show InChI InChI=1S/C25H27N3O/c29-25-21-7-4-8-22-24(21)20(16-27(22)15-18-5-2-1-3-6-18)11-14-28(25)23-17-26-12-9-19(23)10-13-26/h1-8,16,19,23H,9-15,17H2/t23-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123985
PNG
(3-Cyclopropylmethyl-8-hydroxy-6,11-dimethyl-3,4,5,...)
Show SMILES C[C@H]1C2N(CC3CC3)CC[C@]1(C)c1cc(O)ccc1C2=O |TLB:4:3:19.12.18:1,13:12:1:3.9.8,THB:20:19:1:3.9.8|
Show InChI InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16?,18-/m0/s1
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1n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM99930
PNG
(US8501729, 25)
Show SMILES CCn1nc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:8.7,(3.2,-5.89,;1.71,-5.49,;1.31,-4.01,;2.22,-2.76,;1.31,-1.52,;1.74,.04,;.87,1.32,;-.67,1.43,;-1.06,2.92,;-2.55,3.32,;-2.95,4.8,;-1.86,5.89,;-.37,5.49,;.02,4.01,;-1.46,3.66,;-1.46,5.2,;-1.71,.3,;-3.2,.7,;-1.48,-1.22,;-2.82,-1.99,;-2.82,-3.53,;-1.48,-4.3,;-.15,-3.53,;-.15,-1.99,)|
Show InChI InChI=1S/C19H24N4O/c1-2-23-16-5-3-4-14-18(16)15(20-23)8-11-22(19(14)24)17-12-21-9-6-13(17)7-10-21/h3-5,13,17H,2,6-12H2,1H3/t17-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM99926
PNG
(US8501729, 21)
Show SMILES Brc1cc2[nH][nH]c3cn([C@H]4CN5CCC4CC5)c(=O)c(c1)c23 |r,wU:9.8,(-3.18,-5.01,;-1.85,-4.23,;-.51,-5,;.82,-4.23,;2.29,-4.71,;3.18,-3.32,;2.16,-1.92,;2.16,-.38,;.82,.39,;.82,1.93,;-.51,2.7,;-.51,4.24,;.82,5.01,;2.16,4.24,;2.16,2.7,;.56,2.7,;1.33,3.97,;-.51,-.38,;-1.85,.39,;-.51,-1.92,;-1.85,-2.69,;.82,-2.69,)|
Show InChI InChI=1S/C16H15BrN4O/c17-10-5-11-15-12(6-10)18-19-13(15)7-21(16(11)22)14-8-20-3-1-9(14)2-4-20/h5-7,9,14H,1-4,8H2/t14-/m0/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM99935
PNG
(US8501729, 31)
Show SMILES Cn1cc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:7.6,(2.58,-5.62,;1.81,-4.28,;2.71,-3.04,;1.81,-1.79,;2.23,-.23,;1.36,1.04,;-.18,1.15,;-.57,2.64,;-2.06,3.04,;-2.46,4.53,;-1.37,5.62,;.12,5.22,;.52,3.73,;-.97,3.39,;-.97,4.93,;-1.22,.03,;-2.71,.42,;-.99,-1.5,;-2.33,-2.27,;-2.33,-3.81,;-.99,-4.58,;.34,-3.81,;.34,-2.27,)|
Show InChI InChI=1S/C19H23N3O/c1-20-11-14-7-10-22(17-12-21-8-5-13(17)6-9-21)19(23)15-3-2-4-16(20)18(14)15/h2-4,11,13,17H,5-10,12H2,1H3/t17-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334442
PNG
((S)-2-methyl-7-(quinuclidin-3-yl)-7,8-dihydropyraz...)
Show SMILES Cn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:6.5,(21.53,-4.9,;20.98,-3.46,;22.01,-1.72,;20.85,-.68,;20.86,.86,;19.52,1.63,;19.51,3.17,;18.18,3.93,;18.18,5.47,;19.52,6.24,;20.85,5.47,;20.85,3.94,;19.34,4.44,;19.66,5.08,;18.19,.86,;16.85,1.65,;18.19,-.68,;16.86,-1.45,;16.85,-2.99,;18.19,-3.76,;19.52,-2.99,;19.52,-1.45,)|
Show InChI InChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,9,11,15,18H,5-8,10H2,1H3/t15-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123993
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1cccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)c1 |TLB:21:20:14:25.11.12,26:25:14:20.18.19|
Show InChI InChI=1S/C25H32N2O/c1-17-24-13-19-9-10-21(26-20-5-4-6-22(14-20)28-3)15-23(19)25(17,2)11-12-27(24)16-18-7-8-18/h4-6,9-10,14-15,17-18,24,26H,7-8,11-13,16H2,1-3H3/t17-,24?,25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334453
PNG
((S)-5-methyl-2-(quinuclidin-3-yl)-2,3-dihydropyrro...)
Show SMILES Cn1cc2CN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:6.5,(4.39,-34,;3.85,-32.56,;4.88,-30.82,;3.72,-29.78,;3.73,-28.24,;2.39,-27.47,;2.38,-25.93,;1.05,-25.17,;1.05,-23.63,;2.39,-22.86,;3.72,-23.63,;3.72,-25.16,;2.21,-24.66,;2.53,-24.02,;1.06,-28.24,;-.28,-27.45,;1.06,-29.78,;-.27,-30.55,;-.28,-32.09,;1.06,-32.86,;2.39,-32.09,;2.39,-30.55,)|
Show InChI InChI=1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334445
PNG
((S)-2-ethyl-7-(quinuclidin-3-yl)-7,8-dihydropyrazo...)
Show SMILES CCn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:7.6,(47.4,-4.88,;48.37,-3.68,;47.82,-2.25,;48.85,-.5,;47.7,.54,;47.7,2.08,;46.36,2.85,;46.36,4.39,;45.02,5.15,;45.03,6.69,;46.36,7.46,;47.69,6.69,;47.69,5.16,;46.19,5.66,;46.5,6.3,;45.04,2.08,;43.69,2.87,;45.03,.54,;43.7,-.23,;43.7,-1.78,;45.04,-2.55,;46.36,-1.78,;46.36,-.23,)|
Show InChI InChI=1S/C18H22N4O/c1-2-22-15-5-3-4-13-17(15)14(19-22)10-21(18(13)23)16-11-20-8-6-12(16)7-9-20/h3-5,10,12,16,19H,2,6-9,11H2,1H3/t16-/m1/s1
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1n/an/an/an/an/an/a7.5n/a



Albany Molecular Research, Inc.

US Patent


Assay Description
The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proxim...


US Patent US8501729 (2013)


BindingDB Entry DOI: 10.7270/Q2JW8CHV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50123994
PNG
(8-Amino-3-cyclopropylmethyl-6-ethyl-11-methyl-3,4,...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(N)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H26N2O/c1-3-19-8-9-21(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(20)10-16(15)19/h6-7,10,12-13,17H,3-5,8-9,11,20H2,1-2H3/t12-,17?,19-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50083926
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:16:15:1:4.10.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17?,18-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50092176
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17+,18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U69,593 as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50085024
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3,9:10:1:15.13.14|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17?,18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369586
PNG
(CHEMBL326516)
Show SMILES C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:22:21:1:16.4.3|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23+,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085020
PNG
(((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,...)
Show SMILES [H][C@]12Cc3ccc(Nc4ccccc4)cc3[C@@](C)(CCN1CC1CC1)[C@H]2C |THB:21:20:25:15.3.2,14:15:25:20.18.19|
Show InChI InChI=1S/C24H30N2/c1-17-23-14-19-10-11-21(25-20-6-4-3-5-7-20)15-22(19)24(17,2)12-13-26(23)16-18-8-9-18/h3-7,10-11,15,17-18,23,25H,8-9,12-14,16H2,1-2H3/t17-,23?,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085021
PNG
(Benzyl-((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl...)
Show SMILES C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 |TLB:23:22:1:17.4.3,16:17:1:22.20.21|
Show InChI InChI=1S/C25H32N2/c1-18-24-14-21-10-11-22(26-16-19-6-4-3-5-7-19)15-23(21)25(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24,26H,8-9,12-14,16-17H2,1-2H3/t18-,24?,25-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL




Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334445
PNG
((S)-2-ethyl-7-(quinuclidin-3-yl)-7,8-dihydropyrazo...)
Show SMILES CCn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:7.6,(47.4,-4.88,;48.37,-3.68,;47.82,-2.25,;48.85,-.5,;47.7,.54,;47.7,2.08,;46.36,2.85,;46.36,4.39,;45.02,5.15,;45.03,6.69,;46.36,7.46,;47.69,6.69,;47.69,5.16,;46.19,5.66,;46.5,6.3,;45.04,2.08,;43.69,2.87,;45.03,.54,;43.7,-.23,;43.7,-1.78,;45.04,-2.55,;46.36,-1.78,;46.36,-.23,)|
Show InChI InChI=1S/C18H22N4O/c1-2-22-15-5-3-4-13-17(15)14(19-22)10-21(18(13)23)16-11-20-8-6-12(16)7-9-20/h3-5,10,12,16,19H,2,6-9,11H2,1H3/t16-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334439
PNG
((R)-2-methyl-7-(quinuclidin-3-yl)-7,8-dihydropyraz...)
Show SMILES Cn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:6.5,(12.29,-5.2,;11.75,-3.77,;12.77,-2.02,;11.62,-.98,;11.62,.56,;10.28,1.33,;10.28,2.87,;8.95,3.63,;8.95,5.17,;10.28,5.94,;11.61,5.17,;11.61,3.64,;10.11,4.14,;10.43,4.78,;8.96,.56,;7.61,1.35,;8.96,-.99,;7.62,-1.76,;7.62,-3.3,;8.96,-4.07,;10.29,-3.3,;10.29,-1.75,)|
Show InChI InChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,9,11,15,18H,5-8,10H2,1H3/t15-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50085024
PNG
((6S,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3,9:10:1:15.13.14|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17?,18-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 10: 183-7 (2000)


BindingDB Entry DOI: 10.7270/Q2571CH7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50123993
PNG
((3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hex...)
Show SMILES COc1cccc(Nc2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)c1 |TLB:21:20:14:25.11.12,26:25:14:20.18.19|
Show InChI InChI=1S/C25H32N2O/c1-17-24-13-19-9-10-21(26-20-5-4-6-22(14-20)28-3)15-23(19)25(17,2)11-12-27(24)16-18-7-8-18/h4-6,9-10,14-15,17-18,24,26H,7-8,11-13,16H2,1-3H3/t17-,24?,25-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50092176
PNG
(3-Cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexa...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H26N2/c1-12-17-9-14-5-6-15(19)10-16(14)18(12,2)7-8-20(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3/t12-,17+,18-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand


J Med Chem 46: 838-49 (2003)


Article DOI: 10.1021/jm020429w
BindingDB Entry DOI: 10.7270/Q2Z31Z09
More data for this
Ligand-Target Pair
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