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PubMed code 7932577

Compile data set for download or QSAR
Found 24 hits of Enzyme Inhibition Constant Data   
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


(Mus musculus (Mouse))		BDBM50007164
PNG
((S)-1-(2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCCC[C@H]2CN2CCCC2)cc1
Show InChI InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1
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 0.640n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037595
PNG
(1-((S)-2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(...)
Show SMILES O=C(Cc1ccc2CCCCc2c1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C22H32N2O/c25-22(16-18-10-11-19-7-1-2-8-20(19)15-18)24-14-4-3-9-21(24)17-23-12-5-6-13-23/h10-11,15,21H,1-9,12-14,16-17H2/t21-/m0/s1
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 0.810n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM83436
PNG
(2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037578
PNG
(6-(2-{(S)-2-[(Isopropyl-methyl-amino)-methyl]-pipe...)
Show SMILES CC(C)N(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C22H32N2O2/c1-16(2)23(3)15-19-8-4-5-12-24(19)22(26)14-17-10-11-20-18(13-17)7-6-9-21(20)25/h10-11,13,16,19H,4-9,12,14-15H2,1-3H3/t19-/m0/s1
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 4.07n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037586
PNG
(2-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-...)
Show SMILES O=C(Cc1ccc2c(CCCCC2=O)c1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C23H32N2O2/c26-22-9-2-1-7-19-15-18(10-11-21(19)22)16-23(27)25-14-4-3-8-20(25)17-24-12-5-6-13-24/h10-11,15,20H,1-9,12-14,16-17H2/t20-/m0/s1
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 5.44n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037582
PNG
(7-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-...)
Show SMILES O=C(Cc1ccc2CCCC(=O)c2c1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C22H30N2O2/c25-21-8-5-6-18-10-9-17(14-20(18)21)15-22(26)24-13-2-1-7-19(24)16-23-11-3-4-12-23/h9-10,14,19H,1-8,11-13,15-16H2/t19-/m0/s1
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 5.61n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037592
PNG
(6-(2-{(S)-2-[(Methyl-prop-2-ynyl-amino)-methyl]-pi...)
Show SMILES CN(CC#C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C22H28N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h1,10-11,14,19H,4-9,12-13,15-16H2,2H3/t19-/m0/s1
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 6.24n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037594
PNG
(2-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-...)
Show SMILES O=C(Cc1cc2c(CCCC2=O)s1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C20H28N2O2S/c23-18-7-5-8-19-17(18)12-16(25-19)13-20(24)22-11-2-1-6-15(22)14-21-9-3-4-10-21/h12,15H,1-11,13-14H2/t15-/m0/s1
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 6.54n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037577
PNG
(6-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-...)
Show SMILES O=C(Cc1ccc2C(=O)CCCc2c1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C22H30N2O2/c25-21-8-5-6-18-14-17(9-10-20(18)21)15-22(26)24-13-2-1-7-19(24)16-23-11-3-4-12-23/h9-10,14,19H,1-8,11-13,15-16H2/t19-/m0/s1
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 7.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037590
PNG
(5-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-...)
Show SMILES O=C(Cc1ccc2C(=O)CCc2c1)N1CCCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C21H28N2O2/c24-20-9-7-17-13-16(6-8-19(17)20)14-21(25)23-12-2-1-5-18(23)15-22-10-3-4-11-22/h6,8,13,18H,1-5,7,9-12,14-15H2/t18-/m0/s1
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 7.93n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037591
PNG
(6-(2-{(S)-2-[(Ethyl-methyl-amino)-methyl]-piperidi...)
Show SMILES CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C21H30N2O2/c1-3-22(2)15-18-8-4-5-12-23(18)21(25)14-16-10-11-19-17(13-16)7-6-9-20(19)24/h10-11,13,18H,3-9,12,14-15H2,1-2H3/t18-/m0/s1
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 10.3n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037589
PNG
(6-(2-{(S)-2-[(Allyl-methyl-amino)-methyl]-piperidi...)
Show SMILES CN(CC=C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C22H30N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h3,10-11,14,19H,1,4-9,12-13,15-16H2,2H3/t19-/m0/s1
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 19.2n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037583
PNG
(6-(2-{(S)-2-[(Cyclopentyl-methyl-amino)-methyl]-pi...)
Show SMILES CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1)C1CCCC1
Show InChI InChI=1S/C24H34N2O2/c1-25(20-8-2-3-9-20)17-21-10-4-5-14-26(21)24(28)16-18-12-13-22-19(15-18)7-6-11-23(22)27/h12-13,15,20-21H,2-11,14,16-17H2,1H3/t21-/m0/s1
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 20n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037579
PNG
(6-(2-{(S)-2-[(Methyl-propyl-amino)-methyl]-piperid...)
Show SMILES CCCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C22H32N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h10-11,14,19H,3-9,12-13,15-16H2,1-2H3/t19-/m0/s1
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 22.2n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037593
PNG
(6-(2-{(S)-2-[(Cyclopropylmethyl-methyl-amino)-meth...)
Show SMILES CN(CC1CC1)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C23H32N2O2/c1-24(15-17-8-9-17)16-20-6-2-3-12-25(20)23(27)14-18-10-11-21-19(13-18)5-4-7-22(21)26/h10-11,13,17,20H,2-9,12,14-16H2,1H3/t20-/m0/s1
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 30.4n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037584
PNG
(6-(2-{(S)-2-[(Cyclobutyl-methyl-amino)-methyl]-pip...)
Show SMILES CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1)C1CCC1
Show InChI InChI=1S/C23H32N2O2/c1-24(19-8-5-9-19)16-20-7-2-3-13-25(20)23(27)15-17-11-12-21-18(14-17)6-4-10-22(21)26/h11-12,14,19-20H,2-10,13,15-16H2,1H3/t20-/m0/s1
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 34.8n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037581
PNG
(6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-...)
Show SMILES CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1
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 47n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037580
PNG
(6-(2-{(S)-2-[(Cyclopropyl-methyl-amino)-methyl]-pi...)
Show SMILES CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1)C1CC1
Show InChI InChI=1S/C22H30N2O2/c1-23(18-9-10-18)15-19-6-2-3-12-24(19)22(26)14-16-8-11-20-17(13-16)5-4-7-21(20)25/h8,11,13,18-19H,2-7,9-10,12,14-15H2,1H3/t19-/m0/s1
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 52.1n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037588
PNG
(6-[2-((S)-2-Diethylaminomethyl-piperidin-1-yl)-2-o...)
Show SMILES CCN(CC)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C22H32N2O2/c1-3-23(4-2)16-19-9-5-6-13-24(19)22(26)15-17-11-12-20-18(14-17)8-7-10-21(20)25/h11-12,14,19H,3-10,13,15-16H2,1-2H3/t19-/m0/s1
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 80.3n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50037581
PNG
(6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-...)
Show SMILES CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1
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>100n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at delta receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50037585
PNG
(6-(2-{(S)-2-[(tert-Butyl-methyl-amino)-methyl]-pip...)
Show SMILES CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1)C(C)(C)C
Show InChI InChI=1S/C23H34N2O2/c1-23(2,3)24(4)16-19-9-5-6-13-25(19)22(27)15-17-11-12-20-18(14-17)8-7-10-21(20)26/h11-12,14,19H,5-10,13,15-16H2,1-4H3/t19-/m0/s1
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>100n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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 301n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at kappa receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse))		BDBM50037581
PNG
(6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-...)
Show SMILES CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1
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 1.21E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at sigma receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50037581
PNG
(6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-...)
Show SMILES CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2C(=O)CCCc2c1
Show InChI InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1
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 6.79E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity at mu receptor

J Med Chem 37: 3482-91 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VB6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%