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PubMed code 9873568

Compile data set for download or QSAR
Found 22 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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50071685
PNG
((1R,3S,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro...)
Show SMILES CCOC(=O)[C@@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22-/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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 3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50071689
PNG
(1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda*6*...)
Show SMILES COC(=O)C1(CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1)c1ccccc1
Show InChI InChI=1S/C24H27ClN2O5S/c1-32-23(29)24(18-7-3-2-4-8-18)11-15-26(16-12-24)13-5-6-14-27-22(28)20-17-19(25)9-10-21(20)33(27,30)31/h2-4,7-10,17H,5-6,11-16H2,1H3
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 44n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 46n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 87n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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 98n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))		BDBM50071688
PNG
((3R,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1l...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22+/m1/s1
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 100n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50071685
PNG
((1R,3S,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro...)
Show SMILES CCOC(=O)[C@@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22-/m1/s1
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 170n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 220n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50071688
PNG
((3R,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1l...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22+/m1/s1
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 320n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50071685
PNG
((1R,3S,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro...)
Show SMILES CCOC(=O)[C@@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22-/m1/s1
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 480n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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 940n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50071692
PNG
(4-Phenyl-piperidine-4-carboxylic acid ethyl ester ...)
Show SMILES CCOC(=O)C1(CCNCC1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Opioid binding affinity was evaluated using [3H]DAMGO as radioligand

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50071688
PNG
((3R,4S)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1l...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22+/m1/s1
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 1.40E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50071684
PNG
((R)-1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@H]1c1ccccc1
Show InChI InChI=1S/C25H29ClN2O5S/c1-2-33-25(30)22-17-27(15-12-20(22)18-8-4-3-5-9-18)13-6-7-14-28-24(29)21-16-19(26)10-11-23(21)34(28,31)32/h3-5,8-11,16,20,22H,2,6-7,12-15,17H2,1H3/t20-,22?/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50071689
PNG
(1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda*6*...)
Show SMILES COC(=O)C1(CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1)c1ccccc1
Show InChI InChI=1S/C24H27ClN2O5S/c1-32-23(29)24(18-7-3-2-4-8-18)11-15-26(16-12-24)13-5-6-14-27-22(28)20-17-19(25)9-10-21(20)33(27,30)31/h2-4,7-10,17H,5-6,11-16H2,1H3
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 2.00E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(Homo sapiens (Human))		BDBM50071689
PNG
(1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda*6*...)
Show SMILES COC(=O)C1(CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1)c1ccccc1
Show InChI InChI=1S/C24H27ClN2O5S/c1-32-23(29)24(18-7-3-2-4-8-18)11-15-26(16-12-24)13-5-6-14-27-22(28)20-17-19(25)9-10-21(20)33(27,30)31/h2-4,7-10,17H,5-6,11-16H2,1H3
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UniChem

Similars
PubMed
 2.20E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50071691
PNG
((3S,4S)-4-Phenyl-piperidine-3-carboxylic acid ethy...)
Show SMILES CCOC(=O)[C@@H]1CNCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-2-17-14(16)13-10-15-9-8-12(13)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13-/m1/s1
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PC cid
PC sid
UniChem

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PubMed
 7.60E+3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Opioid binding affinity was evaluated using [3H]DAMGO as radioligand

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50071686
PNG
((3R,4R)-4-Phenyl-piperidine-3-carboxylic acid ethy...)
Show SMILES CCOC(=O)[C@H]1CNCC[C@H]1c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-2-17-14(16)13-10-15-9-8-12(13)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13-/m0/s1
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UniChem

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PubMed
 1.20E+4n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Opioid binding affinity was evaluated using [3H]DAMGO as radioligand

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50071690
PNG
(4-Phenyl-piperidine-3-carboxylic acid ethyl ester ...)
Show SMILES CCOC(=O)C1CNCCC1c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-2-17-14(16)13-10-15-9-8-12(13)11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3
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PC cid
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UniChem

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PubMed
 2.40E+4n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Opioid binding affinity was evaluated using [3H]DAMGO as radioligand

Bioorg Med Chem Lett 8: 2495-500 (1999)


BindingDB Entry DOI: 10.7270/Q2J38T2G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%