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BDBM50039024 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide::CHEMBL65648::cid_16219954

SMILES: CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1

InChI Key: InChIKey=KQWVAUSXZDRQPZ-XXAUWVGASA-N

Data: 12 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50039024   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/an/an/a 10.7n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q22V2DN3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for ...


J Med Chem 37: 2125-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 1.52E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 9.14E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 5.46E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Tested for agonist activity against mu opioid receptor in guinea pig ileum


J Med Chem 37: 2125-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 5.71E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.


J Med Chem 40: 2936-47 (1997)


Article DOI: 10.1021/jm970106d
BindingDB Entry DOI: 10.7270/Q2G44QZ3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Tested for agonist activity against delta opioid receptor mouse vas deferens


J Med Chem 37: 2125-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 5.71E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1


J Med Chem 40: 695-704 (1997)


Article DOI: 10.1021/jm960319n
BindingDB Entry DOI: 10.7270/Q2F190DS
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.


J Med Chem 40: 2936-47 (1997)


Article DOI: 10.1021/jm970106d
BindingDB Entry DOI: 10.7270/Q2G44QZ3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50039024
PNG
(4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H](N1C[C@H](C)N(CC=C)C[C@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1
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n/an/a 2.47E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes


J Med Chem 37: 2125-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair