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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor' and Ligand = 'BDBM35667'   
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


(RAT)
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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PubMed
1.20n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat OT receptor expressed in CHO cells


J Med Chem 50: 835-47 (2007)


Article DOI: 10.1021/jm060928n
BindingDB Entry DOI: 10.7270/Q2G161NH
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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1.65n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human OT receptor expressed in CHO-K1 cells by luciferase reporter gene assay


J Med Chem 54: 4388-98 (2011)


Article DOI: 10.1021/jm200278m
BindingDB Entry DOI: 10.7270/Q2JW8F8J
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=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-/m0/s1
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n/an/an/an/a 8.30n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate...


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair