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Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'balas' and Initial = 'l'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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70n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor expressed in COS cells


J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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70n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor in COS cells


Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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90n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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180n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor in COS cells


Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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180n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor expressed in COS cells


J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50186533
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-] |r|
Show InChI InChI=1S/C27H35IN4O4/c1-22(21-33)30-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-36-27(35)24-20-23(28)17-18-25(24)31-32-29/h2,4-5,7-8,10-11,13,17-18,20,22,33H,3,6,9,12,14-16,19,21H2,1H3,(H,30,34)/b4-2-,7-5-,10-8-,13-11-/t22-/m1/s1
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220n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor in COS cells


Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50128915
PNG
((8Z,11Z,14Z)-1-Hydroxy-tricosa-8,11,14,17-tetraen-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CCCO
Show InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-19-22-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
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360n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50186533
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-] |r|
Show InChI InChI=1S/C27H35IN4O4/c1-22(21-33)30-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-36-27(35)24-20-23(28)17-18-25(24)31-32-29/h2,4-5,7-8,10-11,13,17-18,20,22,33H,3,6,9,12,14-16,19,21H2,1H3,(H,30,34)/b4-2-,7-5-,10-8-,13-11-/t22-/m1/s1
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570n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor in COS cells


Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50292882
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cccc2OC(C)(Oc12)C(C)(C)C |r|
Show InChI InChI=1S/C33H47NO6/c1-26(25-35)34-29(36)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-38-31(37)27-21-20-22-28-30(27)40-33(5,39-28)32(2,3)4/h6,8-9,11-12,14-15,17,20-22,26,35H,7,10,13,16,18-19,23-25H2,1-5H3,(H,34,36)/b8-6-,11-9-,14-12-,17-15-/t26-,33?/m1/s1
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1.02E+3n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor expressed in COS cells


J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50128914
PNG
((12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one | CH...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(=O)CCCO
Show InChI InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,22H,2-5,8,11-20H2,1H3/b7-6-,10-9-
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2.10E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50128912
PNG
((5Z,8Z,11Z)-2,2-Dimethyl-icosa-5,8,11,14-tetraenoi...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)OCCO
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)23(26)27-22-21-25/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
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2.10E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Fatty-acid amide hydrolase (FAAH) in rat forebrain membranes


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50292882
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cccc2OC(C)(Oc12)C(C)(C)C |r|
Show InChI InChI=1S/C33H47NO6/c1-26(25-35)34-29(36)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-38-31(37)27-21-20-22-28-30(27)40-33(5,39-28)32(2,3)4/h6,8-9,11-12,14-15,17,20-22,26,35H,7,10,13,16,18-19,23-25H2,1-5H3,(H,34,36)/b8-6-,11-9-,14-12-,17-15-/t26-,33?/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor expressed in COS cells


J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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3.00E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Fatty-acid amide hydrolase (FAAH) in rat forebrain membranes


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50128913
PNG
((5Z,8Z,11Z)-Icosa-5,8,11,14-tetraenoic acid 2-hydr...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCCO
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50128912
PNG
((5Z,8Z,11Z)-2,2-Dimethyl-icosa-5,8,11,14-tetraenoi...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)OCCO
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)23(26)27-22-21-25/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand


Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185017
PNG
((Z)-N-{(1R)-3-(2,6-dichlorobenzoyloxy)-1-[(4-hydro...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C35H47Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(41)38-31(25-27-21-23-28(39)24-22-27)32(40)26-43-35(42)34-29(36)18-17-19-30(34)37/h9-10,17-19,21-24,31,39H,2-8,11-16,20,25-26H2,1H3,(H,38,41)/b10-9-/t31-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185014
PNG
((Z)-N-{(1S)-3-chloro-1-[(4-hydroxyphenyl)methyl]pr...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CCl
Show InChI InChI=1S/C28H44ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185008
PNG
((Z)-N-[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]e...)
Show SMILES OC[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-]
Show InChI InChI=1S/C28H35IN4O5/c29-22-13-16-26(32-33-30)25(19-22)28(37)38-17-9-7-5-3-1-2-4-6-8-10-27(36)31-23(20-34)18-21-11-14-24(35)15-12-21/h5,7,11-16,19,23,34-35H,1-4,6,8-10,17-18,20H2,(H,31,36)/b7-5-/t23-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185015
PNG
((Z)-N-{(1S)-3-(2,6-dichlorobenzoyloxy)-1-[(4-hydro...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C35H47Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(41)38-31(25-27-21-23-28(39)24-22-27)32(40)26-43-35(42)34-29(36)18-17-19-30(34)37/h9-10,17-19,21-24,31,39H,2-8,11-16,20,25-26H2,1H3,(H,38,41)/b10-9-/t31-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185020
PNG
((Z)-N-{(1R)-3-chloro-1-[(4-hydroxyphenyl)methyl]pr...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CCl
Show InChI InChI=1S/C28H44ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m1/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185017
PNG
((Z)-N-{(1R)-3-(2,6-dichlorobenzoyloxy)-1-[(4-hydro...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C35H47Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(41)38-31(25-27-21-23-28(39)24-22-27)32(40)26-43-35(42)34-29(36)18-17-19-30(34)37/h9-10,17-19,21-24,31,39H,2-8,11-16,20,25-26H2,1H3,(H,38,41)/b10-9-/t31-/m1/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185020
PNG
((Z)-N-{(1R)-3-chloro-1-[(4-hydroxyphenyl)methyl]pr...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CCl
Show InChI InChI=1S/C28H44ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m1/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185013
PNG
((Z)-N-{(1S)-3-iodo-1-[(4-hydroxyphenyl)methyl]prop...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CI
Show InChI InChI=1S/C28H44INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185013
PNG
((Z)-N-{(1S)-3-iodo-1-[(4-hydroxyphenyl)methyl]prop...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CI
Show InChI InChI=1S/C28H44INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185012
PNG
((Z)-N-{(1R)-3-iodo-1-[(4-hydroxyphenyl)methyl]prop...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CI
Show InChI InChI=1S/C28H44INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m1/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185011
PNG
((Z)-N-[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]e...)
Show SMILES OC[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC\C=C/CCOC(=O)c1ccccc1
Show InChI InChI=1S/C28H37NO5/c30-22-25(21-23-16-18-26(31)19-17-23)29-27(32)15-11-6-4-2-1-3-5-7-12-20-34-28(33)24-13-9-8-10-14-24/h5,7-10,13-14,16-19,25,30-31H,1-4,6,11-12,15,20-22H2,(H,29,32)/b7-5-/t25-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185008
PNG
((Z)-N-[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]e...)
Show SMILES OC[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-]
Show InChI InChI=1S/C28H35IN4O5/c29-22-13-16-26(32-33-30)25(19-22)28(37)38-17-9-7-5-3-1-2-4-6-8-10-27(36)31-23(20-34)18-21-11-14-24(35)15-12-21/h5,7,11-16,19,23,34-35H,1-4,6,8-10,17-18,20H2,(H,31,36)/b7-5-/t23-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185014
PNG
((Z)-N-{(1S)-3-chloro-1-[(4-hydroxyphenyl)methyl]pr...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CCl
Show InChI InChI=1S/C28H44ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185012
PNG
((Z)-N-{(1R)-3-iodo-1-[(4-hydroxyphenyl)methyl]prop...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CI
Show InChI InChI=1S/C28H44INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(33)30-26(27(32)23-29)22-24-18-20-25(31)21-19-24/h9-10,18-21,26,31H,2-8,11-17,22-23H2,1H3,(H,30,33)/b10-9-/t26-/m1/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185011
PNG
((Z)-N-[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]e...)
Show SMILES OC[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC\C=C/CCOC(=O)c1ccccc1
Show InChI InChI=1S/C28H37NO5/c30-22-25(21-23-16-18-26(31)19-17-23)29-27(32)15-11-6-4-2-1-3-5-7-12-20-34-28(33)24-13-9-8-10-14-24/h5,7-10,13-14,16-19,25,30-31H,1-4,6,11-12,15,20-22H2,(H,29,32)/b7-5-/t25-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50185015
PNG
((Z)-N-{(1S)-3-(2,6-dichlorobenzoyloxy)-1-[(4-hydro...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C35H47Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(41)38-31(25-27-21-23-28(39)24-22-27)32(40)26-43-35(42)34-29(36)18-17-19-30(34)37/h9-10,17-19,21-24,31,39H,2-8,11-16,20,25-26H2,1H3,(H,38,41)/b10-9-/t31-/m0/s1
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Institute of Biomolecular Chemistry

Curated by ChEMBL


Assay Description
Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation


J Med Chem 49: 2320-32 (2006)


Article DOI: 10.1021/jm051226l
BindingDB Entry DOI: 10.7270/Q2CZ36R5
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407339
PNG
(CHEMBL1790307)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C46H68N10O11S2/c1-4-25(2)37-42(63)55-38(26(3)57)43(64)52-32(22-35(48)58)39(60)53-33(44(65)56-19-11-15-34(56)41(62)51-30(45(66)67)14-10-18-47)24-68-69-46(16-8-5-9-17-46)23-36(59)50-31(40(61)54-37)21-28-20-27-12-6-7-13-29(27)49-28/h6-7,12-13,20,25-26,30-34,37-38,49,57H,4-5,8-11,14-19,21-24,47H2,1-3H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,64)(H,53,60)(H,54,61)(H,55,63)(H,66,67)/t25-,26+,30-,31-,32+,33+,34-,37+,38-/m0/s1
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Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407336
PNG
(CHEMBL412616)
Show SMILES CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35+,36+,37+,38-,39-/m0/s1
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n/an/an/a 25n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity was determinedfor the anti-oxytocic activity with 0.5 mM Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407346
PNG
(CHEMBL408786)
Show SMILES N[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31+,32+,33-,34-/m1/s1
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n/an/an/a 214n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
Compound was evaluated for the oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407349
PNG
(CHEMBL265357)
Show SMILES CCN1[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C53H77N13O11S2/c1-4-65-40(26-33-17-19-34(67)20-18-33)49(75)61-36(25-32-13-7-5-8-14-32)47(73)64-44(31(2)3)50(76)62-37(27-41(54)68)46(72)63-38(30-78-79-53(28-43(65)70)21-9-6-10-22-53)51(77)66-24-12-16-39(66)48(74)60-35(15-11-23-58-52(56)57)45(71)59-29-42(55)69/h5,7-8,13-14,17-20,31,35-40,44,67H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,68)(H2,55,69)(H,59,71)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H4,56,57,58)/t35-,36+,37+,38+,39-,40+,44-/m0/s1
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n/an/an/a 6.20n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity was determinedfor the anti-oxytocic activity with 0.5 mM Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407350
PNG
(CHEMBL263521)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C48H74N12O12S2/c1-4-27(2)40-46(71)55-31(16-17-36(50)62)42(67)56-32(23-37(51)63)43(68)57-33(47(72)60-21-9-11-34(60)44(69)54-30(10-8-20-49)41(66)53-25-38(52)64)26-73-74-48(18-6-5-7-19-48)24-39(65)59(3)35(45(70)58-40)22-28-12-14-29(61)15-13-28/h12-15,27,30-35,40,61H,4-11,16-26,49H2,1-3H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,69)(H,55,71)(H,56,67)(H,57,68)(H,58,70)/t27-,30-,31-,32+,33-,34-,35-,40+/m0/s1
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n/an/an/a 3n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro antioxycic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50407343
PNG
(CHEMBL412806)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H75N15O11S2/c1-3-27(2)41-47(75)61-32(15-16-37(51)66)43(71)62-34(23-38(52)67)44(72)63-35(48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)57-25-39(53)68)26-77-78-50(17-7-4-8-18-50)24-40(69)59-33(45(73)64-41)22-29-21-28-11-5-6-12-30(28)58-29/h5-6,11-12,21,27,31-36,41,58H,3-4,7-10,13-20,22-26H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,57,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32-,33-,34+,35+,36-,41+/m0/s1
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n/an/an/a>501n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
Antidiuretic activity at V2 receptor


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407347
PNG
(CHEMBL266643)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C51H73N13O10S2/c1-30(2)42-48(73)61-36(26-39(52)65)45(70)62-37(49(74)64-23-13-19-38(64)47(72)59-33(18-12-22-56-50(54)55)43(68)57-28-40(53)66)29-75-76-51(20-10-5-11-21-51)27-41(67)58-34(24-31-14-6-3-7-15-31)44(69)60-35(46(71)63-42)25-32-16-8-4-9-17-32/h3-4,6-9,14-17,30,33-38,42H,5,10-13,18-29H2,1-2H3,(H2,52,65)(H2,53,66)(H,57,68)(H,58,67)(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)(H4,54,55,56)/t33-,34+,35+,36+,37-,38-,42-/m0/s1
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n/an/an/a 5.10n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity was determinedfor the anti-oxytocic activity with 0.5 mM Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407343
PNG
(CHEMBL412806)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H75N15O11S2/c1-3-27(2)41-47(75)61-32(15-16-37(51)66)43(71)62-34(23-38(52)67)44(72)63-35(48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)57-25-39(53)68)26-77-78-50(17-7-4-8-18-50)24-40(69)59-33(45(73)64-41)22-29-21-28-11-5-6-12-30(28)58-29/h5-6,11-12,21,27,31-36,41,58H,3-4,7-10,13-20,22-26H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,57,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32-,33-,34+,35+,36-,41+/m0/s1
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n/an/an/a 5.10n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407333
PNG
(CHEMBL412942)
Show SMILES CCN1[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C53H77N13O11S2/c1-4-65-40(26-33-17-19-34(67)20-18-33)49(75)61-36(25-32-13-7-5-8-14-32)47(73)64-44(31(2)3)50(76)62-37(27-41(54)68)46(72)63-38(30-78-79-53(28-43(65)70)21-9-6-10-22-53)51(77)66-24-12-16-39(66)48(74)60-35(15-11-23-58-52(56)57)45(71)59-29-42(55)69/h5,7-8,13-14,17-20,31,35-40,44,67H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,68)(H2,55,69)(H,59,71)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H4,56,57,58)/t35-,36+,37+,38-,39-,40+,44-/m0/s1
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n/an/an/a 4.80n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity for the anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407344
PNG
(CHEMBL261914)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
Show InChI InChI=1S/C48H74N12O12S2/c1-4-27(2)40-46(71)55-31(16-17-36(50)62)42(67)56-32(23-37(51)63)43(68)57-33(47(72)60-21-9-11-34(60)44(69)54-30(10-8-20-49)41(66)53-25-38(52)64)26-73-74-48(18-6-5-7-19-48)24-39(65)59(3)35(45(70)58-40)22-28-12-14-29(61)15-13-28/h12-15,27,30-35,40,61H,4-11,16-26,49H2,1-3H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,69)(H,55,71)(H,56,67)(H,57,68)(H,58,70)/t27-,30-,31-,32+,33+,34-,35-,40+/m0/s1
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n/an/an/a 22n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407332
PNG
(CHEMBL405005)
Show SMILES CCN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C53H77N13O11S2/c1-4-65-40(26-33-17-19-34(67)20-18-33)49(75)61-36(25-32-13-7-5-8-14-32)47(73)64-44(31(2)3)50(76)62-37(27-41(54)68)46(72)63-38(30-78-79-53(28-43(65)70)21-9-6-10-22-53)51(77)66-24-12-16-39(66)48(74)60-35(15-11-23-58-52(56)57)45(71)59-29-42(55)69/h5,7-8,13-14,17-20,31,35-40,44,67H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,68)(H2,55,69)(H,59,71)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H4,56,57,58)/t35-,36+,37+,38-,39-,40-,44-/m0/s1
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n/an/an/a 13n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity for the anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407335
PNG
(CHEMBL428187)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H75N15O11S2/c1-3-27(2)41-47(75)61-32(15-16-37(51)66)43(71)62-34(23-38(52)67)44(72)63-35(48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)57-25-39(53)68)26-77-78-50(17-7-4-8-18-50)24-40(69)59-33(45(73)64-41)22-29-21-28-11-5-6-12-30(28)58-29/h5-6,11-12,21,27,31-36,41,58H,3-4,7-10,13-20,22-26H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,57,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32-,33-,34+,35-,36-,41+/m0/s1
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n/an/an/a 17n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407342
PNG
(CHEMBL415160)
Show SMILES CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35+,36+,37-,38-,39-/m0/s1
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n/an/an/a 7.40n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity for the anti-oxytocic activity with out Mg2+


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407334
PNG
(CHEMBL1790313)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(62)52-37(26(3)55)42(63)49-30(22-34(47)57)38(59)50-31(43(64)54-20-10-12-32(54)39(60)48-29(44(65)66)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)53(4)33(40(61)51-36)21-27-13-15-28(56)16-14-27/h13-16,25-26,29-33,36-37,55-56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,61)(H,52,62)(H,65,66)/t25-,26+,29-,30+,31+,32-,33-,36+,37-/m0/s1
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n/an/an/a 19n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407341
PNG
(CHEMBL264449)
Show SMILES CCN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CSSC2(CCCCC2)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C53H77N13O11S2/c1-4-65-40(26-33-17-19-34(67)20-18-33)49(75)61-36(25-32-13-7-5-8-14-32)47(73)64-44(31(2)3)50(76)62-37(27-41(54)68)46(72)63-38(30-78-79-53(28-43(65)70)21-9-6-10-22-53)51(77)66-24-12-16-39(66)48(74)60-35(15-11-23-58-52(56)57)45(71)59-29-42(55)69/h5,7-8,13-14,17-20,31,35-40,44,67H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,68)(H2,55,69)(H,59,71)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H4,56,57,58)/t35-,36+,37+,38+,39-,40-,44-/m0/s1
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n/an/an/a 26n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro activity for the anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407345
PNG
(CHEMBL1790315)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(76)63-45(31(3)66)52(77)60-38(27-42(56)69)48(73)61-39(29-79-80-54(21-7-6-8-22-54)28-43(70)64(4)41(50(75)62-44)26-33-15-19-35(68)20-16-33)53(78)65-24-10-12-40(65)49(74)58-36(11-9-23-55)47(72)59-37(46(57)71)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-68H,5-12,21-29,55H2,1-4H3,(H2,56,69)(H2,57,71)(H,58,74)(H,59,72)(H,60,77)(H,61,73)(H,62,75)(H,63,76)/t30-,31+,36-,37-,38+,39-,40-,41-,44+,45-/m0/s1
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n/an/an/a 23n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro antioxycic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407337
PNG
(CHEMBL1790314)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(62)52-37(26(3)55)42(63)49-30(22-34(47)57)38(59)50-31(43(64)54-20-10-12-32(54)39(60)48-29(44(65)66)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)53(4)33(40(61)51-36)21-27-13-15-28(56)16-14-27/h13-16,25-26,29-33,36-37,55-56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,61)(H,52,62)(H,65,66)/t25-,26+,29-,30+,31-,32-,33-,36+,37-/m0/s1
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n/an/an/a 13n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407348
PNG
(CHEMBL1790312)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C46H68N10O11S2/c1-4-25(2)37-42(63)55-38(26(3)57)43(64)52-32(22-35(48)58)39(60)53-33(44(65)56-19-11-15-34(56)41(62)51-30(45(66)67)14-10-18-47)24-68-69-46(16-8-5-9-17-46)23-36(59)50-31(40(61)54-37)21-28-20-27-12-6-7-13-29(27)49-28/h6-7,12-13,20,25-26,30-34,37-38,49,57H,4-5,8-11,14-19,21-24,47H2,1-3H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,64)(H,53,60)(H,54,61)(H,55,63)(H,66,67)/t25-,26+,30-,31-,32+,33-,34-,37+,38-/m0/s1
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n/an/an/a 9.60n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro anti-oxytocic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50407340
PNG
(CHEMBL1790310)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(76)63-45(31(3)66)52(77)60-38(27-42(56)69)48(73)61-39(29-79-80-54(21-7-6-8-22-54)28-43(70)64(4)41(50(75)62-44)26-33-15-19-35(68)20-16-33)53(78)65-24-10-12-40(65)49(74)58-36(11-9-23-55)47(72)59-37(46(57)71)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-68H,5-12,21-29,55H2,1-4H3,(H2,56,69)(H2,57,71)(H,58,74)(H,59,72)(H,60,77)(H,61,73)(H,62,75)(H,63,76)/t30-,31+,36-,37-,38+,39+,40-,41-,44+,45-/m0/s1
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n/an/an/a 11n/an/an/an/an/a



Medical College of Ohio

Curated by ChEMBL


Assay Description
In vitro antioxycic activity with out Mg2+.


J Med Chem 38: 1762-9 (1995)


BindingDB Entry DOI: 10.7270/Q24M95QZ
More data for this
Ligand-Target Pair
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