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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor' and Ligand = 'BDBM50139179'   
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
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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801n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretrea...


Eur J Med Chem 108: 730-40 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.050
BindingDB Entry DOI: 10.7270/Q2XW4MNF
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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801n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay


Eur J Med Chem 143: 1644-1656 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.059
BindingDB Entry DOI: 10.7270/Q2MS3W92
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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n/an/a 4.13E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in HEK293 cells assessed as inhibition of oxytocin induced IP1 accumulation pretreated for 3...


Eur J Med Chem 108: 730-40 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.050
BindingDB Entry DOI: 10.7270/Q2XW4MNF
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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n/an/a 4.13E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins follow...


Eur J Med Chem 143: 1644-1656 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.059
BindingDB Entry DOI: 10.7270/Q2MS3W92
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay


Eur J Med Chem 143: 1644-1656 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.059
BindingDB Entry DOI: 10.7270/Q2MS3W92
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50139179
PNG
(CHEMBL3763951)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
Show InChI InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
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PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis


Eur J Med Chem 108: 730-40 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.050
BindingDB Entry DOI: 10.7270/Q2XW4MNF
More data for this
Ligand-Target Pair