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Compile Data Set for Download or QSAR

Found 2050 hits Enz. Inhib. hit(s) with Target = 'Oxytocin receptor'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxytocin receptor


(Homo sapiens (Human))
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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n/an/an/an/a 0.00460n/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Agonist activity at human OTR receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fu...


Bioorg Med Chem 27: 3358-3363 (2019)


Article DOI: 10.1016/j.bmc.2019.06.018
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044752
PNG
(CHEMBL3353956)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccs1
Show InChI InChI=1S/C45H65N11O12S3/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h6-11,15,24-25,29-33,39,57H,5,12-14,16-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,29-,30-,31-,32-,33-,39-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044742
PNG
(CHEMBL3354579)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(13-14-33(45)58)40(64)52-31(20-34(46)59)41(65)53-32(23-69-17-6-8-36(61)49-30(42(66)54-38)19-26-9-11-27(57)12-10-26)44(68)55(15-7-16-56)22-37(62)50-29(18-24(2)3)39(63)48-21-35(47)60/h9-12,24-25,28-32,38,56-57H,5-8,13-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,64)(H,53,65)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044761
PNG
(CHEMBL3353948)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C47H66FN11O12S2/c1-5-26(4)41-46(70)55-31(14-15-36(49)61)43(67)56-34(20-37(50)62)44(68)57-35(24-73-72-17-16-39(64)53-33(45(69)58-41)19-27-8-12-30(60)13-9-27)47(71)59(22-28-6-10-29(48)11-7-28)23-40(65)54-32(18-25(2)3)42(66)52-21-38(51)63/h6-13,25-26,31-35,41,60H,5,14-24H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t26-,31-,32-,33-,34-,35-,41-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044770
PNG
(CHEMBL3353940)
Show SMILES CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C46H73N11O12S2/c1-6-8-9-10-18-57(24-39(63)52-31(20-26(3)4)41(64)50-23-37(49)61)46(69)34-25-71-70-19-17-38(62)51-32(21-28-11-13-29(58)14-12-28)44(67)56-40(27(5)7-2)45(68)53-30(15-16-35(47)59)42(65)54-33(22-36(48)60)43(66)55-34/h11-14,26-27,30-34,40,58H,6-10,15-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044775
PNG
(CHEMBL3353930)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC1CC1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H67N11O12S2/c1-5-24(4)38-43(66)51-28(12-13-33(45)57)40(63)52-31(18-34(46)58)41(64)53-32(22-69-68-15-14-36(60)49-30(42(65)54-38)17-25-8-10-27(56)11-9-25)44(67)55(20-26-6-7-26)21-37(61)50-29(16-23(2)3)39(62)48-19-35(47)59/h8-11,23-24,26,28-32,38,56H,5-7,12-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,64)(H,54,65)/t24-,28-,29-,30-,31-,32-,38-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044677
PNG
(CARBETOCIN | CHEBI:59204 | Carbetocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044773
PNG
(CHEMBL3353932)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C1CCC1
Show InChI InChI=1S/C44H67N11O12S2/c1-5-24(4)38-43(66)51-28(13-14-33(45)57)40(63)52-31(19-34(46)58)41(64)53-32(22-69-68-16-15-36(60)49-30(42(65)54-38)18-25-9-11-27(56)12-10-25)44(67)55(26-7-6-8-26)21-37(61)50-29(17-23(2)3)39(62)48-20-35(47)59/h9-12,23-24,26,28-32,38,56H,5-8,13-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,64)(H,54,65)/t24-,28-,29-,30-,31-,32-,38-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044771
PNG
(CHEMBL3353939)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C1CCCC1
Show InChI InChI=1S/C45H69N11O12S2/c1-5-25(4)39-44(67)52-29(14-15-34(46)58)41(64)53-32(20-35(47)59)42(65)54-33(23-70-69-17-16-37(61)50-31(43(66)55-39)19-26-10-12-28(57)13-11-26)45(68)56(27-8-6-7-9-27)22-38(62)51-30(18-24(2)3)40(63)49-21-36(48)60/h10-13,24-25,27,29-33,39,57H,5-9,14-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,29-,30-,31-,32-,33-,39-/m0/s1
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n/an/an/an/a 0.0100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044754
PNG
(CHEMBL3353955)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCc1ccncc1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C47H68N12O12S2/c1-5-27(4)41-46(70)55-31(10-11-36(48)61)43(67)56-34(22-37(49)62)44(68)57-35(25-73-72-19-15-39(64)53-33(45(69)58-41)21-29-6-8-30(60)9-7-29)47(71)59(18-14-28-12-16-51-17-13-28)24-40(65)54-32(20-26(2)3)42(66)52-23-38(50)63/h6-9,12-13,16-17,26-27,31-35,41,60H,5,10-11,14-15,18-25H2,1-4H3,(H2,48,61)(H2,49,62)(H2,50,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t27-,31-,32-,33-,34-,35-,41-/m0/s1
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n/an/an/an/a 0.0200n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044727
PNG
(CHEMBL3354592)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C49H71N11O12S/c1-6-29(5)43-48(71)56-33(14-15-38(50)62)45(68)58-37(23-39(51)63)46(69)57-34(16-18-73-19-17-41(65)54-36(47(70)59-43)22-30-10-12-32(61)13-11-30)49(72)60(25-31-9-7-8-28(4)21-31)26-42(66)55-35(20-27(2)3)44(67)53-24-40(52)64/h7-13,21,27,29,33-37,43,61H,6,14-20,22-26H2,1-5H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1
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n/an/an/an/a 0.0200n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044750
PNG
(CHEMBL3354571)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCc1cccs1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H67N11O12S3/c1-5-26(4)40-45(68)53-30(12-13-35(47)59)42(65)54-33(21-36(48)60)43(66)55-34(24-72-71-18-15-38(62)51-32(44(67)56-40)20-27-8-10-28(58)11-9-27)46(69)57(16-14-29-7-6-17-70-29)23-39(63)52-31(19-25(2)3)41(64)50-22-37(49)61/h6-11,17,25-26,30-34,40,58H,5,12-16,18-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t26-,30-,31-,32-,33-,34-,40-/m0/s1
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n/an/an/an/a 0.0200n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044686
PNG
(CHEMBL3354594)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0250n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50523555
PNG
(CHEMBL4474284)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C47H67FN12O12S2/c1-5-25(4)40-46(71)55-31(14-15-36(50)62)43(68)57-34(18-37(51)63)44(69)58-35(23-74-73-22-30(49)41(66)56-33(45(70)59-40)17-26-8-12-29(61)13-9-26)47(72)60(20-27-6-10-28(48)11-7-27)21-39(65)54-32(16-24(2)3)42(67)53-19-38(52)64/h6-13,24-25,30-35,40,61H,5,14-23,49H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,71)(H,56,66)(H,57,68)(H,58,69)(H,59,70)/t25-,30-,31-,32-,33-,34-,35-,40-/m0/s1
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n/an/an/an/a 0.0280n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044768
PNG
(CHEMBL3353942)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H67N11O13S2/c1-6-24(4)37-42(65)50-27(11-12-32(44)56)39(62)51-30(19-33(45)57)40(63)52-31(22-69-68-16-13-35(59)48-29(41(64)53-37)18-25-7-9-26(55)10-8-25)43(66)54(14-15-67-5)21-36(60)49-28(17-23(2)3)38(61)47-20-34(46)58/h7-10,23-24,27-31,37,55H,6,11-22H2,1-5H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,59)(H,49,60)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t24-,27-,28-,29-,30-,31-,37-/m0/s1
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n/an/an/an/a 0.0300n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50523557
PNG
(CHEMBL4583231)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H68N12O13S2/c1-5-23(4)36-42(67)50-27(11-12-32(45)58)39(64)52-30(17-33(46)59)40(65)53-31(21-70-69-20-26(44)37(62)51-29(41(66)54-36)16-24-7-9-25(57)10-8-24)43(68)55(13-6-14-56)19-35(61)49-28(15-22(2)3)38(63)48-18-34(47)60/h7-10,22-23,26-31,36,56-57H,5-6,11-21,44H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,67)(H,51,62)(H,52,64)(H,53,65)(H,54,66)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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n/an/an/an/a 0.0310n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044676
PNG
(CHEMBL439044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a


TBA

Assay Description
Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.027
BindingDB Entry DOI: 10.7270/Q2VT1VPB
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 d...


Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044676
PNG
(CHEMBL439044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 d...


Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044731
PNG
(CHEMBL3354588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccccc1
Show InChI InChI=1S/C48H69N11O12S/c1-5-28(4)42-47(70)55-32(17-18-37(49)61)44(67)56-35(22-38(50)62)45(68)57-36(26-72-19-9-12-40(64)53-34(46(69)58-42)21-29-13-15-31(60)16-14-29)48(71)59(24-30-10-7-6-8-11-30)25-41(65)54-33(20-27(2)3)43(66)52-23-39(51)63/h6-8,10-11,13-16,27-28,32-36,42,60H,5,9,12,17-26H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044685
PNG
(CHEMBL3354595)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(14-15-37(50)62)44(68)58-36(22-38(51)63)45(69)57-33(16-18-73-19-17-40(65)54-35(46(70)59-42)21-28-8-12-31(61)13-9-28)48(72)60(24-29-6-10-30(49)11-7-29)25-41(66)55-34(20-26(2)3)43(67)53-23-39(52)64/h6-13,26-27,32-36,42,61H,5,14-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044683
PNG
(CHEMBL3354597)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C49H71N11O12S/c1-5-29(4)43-48(71)56-33(17-18-38(50)62)45(68)57-36(24-39(51)63)46(69)58-37(27-73-21-9-12-41(65)54-35(47(70)59-43)23-31-13-15-32(61)16-14-31)49(72)60(20-19-30-10-7-6-8-11-30)26-42(66)55-34(22-28(2)3)44(67)53-25-40(52)64/h6-8,10-11,13-16,28-29,33-37,43,61H,5,9,12,17-27H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1
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Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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n/an/an/an/a 0.0400n/an/an/an/a


TBA

Assay Description
Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.027
BindingDB Entry DOI: 10.7270/Q2VT1VPB
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044730
PNG
(CHEMBL3354589)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccccc1
Show InChI InChI=1S/C48H69N11O12S/c1-5-28(4)42-47(70)55-32(15-16-37(49)61)44(67)57-36(23-38(50)62)45(68)56-33(17-19-72-20-18-40(64)53-35(46(69)58-42)22-29-11-13-31(60)14-12-29)48(71)59(25-30-9-7-6-8-10-30)26-41(65)54-34(21-27(2)3)43(66)52-24-39(51)63/h6-14,27-28,32-36,42,60H,5,15-26H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,68)(H,57,67)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044682
PNG
(CHEMBL3354598)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C49H71N11O12S/c1-5-29(4)43-48(71)56-33(15-16-38(50)62)45(68)58-37(25-39(51)63)46(69)57-34(18-21-73-22-19-41(65)54-36(47(70)59-43)24-31-11-13-32(61)14-12-31)49(72)60(20-17-30-9-7-6-8-10-30)27-42(66)55-35(23-28(2)3)44(67)53-26-40(52)64/h6-14,28-29,33-37,43,61H,5,15-27H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044776
PNG
(CHEMBL3353929)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C1CC1
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)37-42(65)50-27(12-13-32(44)56)39(62)51-30(18-33(45)57)40(63)52-31(21-68-67-15-14-35(59)48-29(41(64)53-37)17-24-6-10-26(55)11-7-24)43(66)54(25-8-9-25)20-36(60)49-28(16-22(2)3)38(61)47-19-34(46)58/h6-7,10-11,22-23,25,27-31,37,55H,5,8-9,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,59)(H,49,60)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t23-,27-,28-,29-,30-,31-,37-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044774
PNG
(CHEMBL3353931)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C44H69N11O12S2/c1-6-8-16-55(22-37(61)50-29(18-24(3)4)39(62)48-21-35(47)59)44(67)32-23-69-68-17-15-36(60)49-30(19-26-9-11-27(56)12-10-26)42(65)54-38(25(5)7-2)43(66)51-28(13-14-33(45)57)40(63)52-31(20-34(46)58)41(64)53-32/h9-12,24-25,28-32,38,56H,6-8,13-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,64)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
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n/an/an/an/a 0.0600n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044760
PNG
(CHEMBL3353949)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(OC)cc1
Show InChI InChI=1S/C48H69N11O13S2/c1-6-27(4)42-47(70)55-32(15-16-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-74-73-18-17-40(64)53-34(46(69)58-42)20-28-7-11-30(60)12-8-28)48(71)59(23-29-9-13-31(72-5)14-10-29)24-41(65)54-33(19-26(2)3)43(66)52-22-39(51)63/h7-14,26-27,32-36,42,60H,6,15-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0600n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
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n/an/an/an/a 0.0600n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044732
PNG
(CHEMBL3354587)
Show SMILES CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C46H73N11O11S/c1-6-8-12-19-57(26-39(62)52-32(22-27(3)4)41(63)50-25-37(49)60)46(68)31-17-20-69-21-18-38(61)51-33(23-29-13-10-9-11-14-29)44(66)56-40(28(5)7-2)45(67)53-30(15-16-35(47)58)42(64)55-34(24-36(48)59)43(65)54-31/h9-11,13-14,27-28,30-34,40H,6-8,12,15-26H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,63)(H,51,61)(H,52,62)(H,53,67)(H,54,65)(H,55,64)(H,56,66)/t28-,30-,31-,32-,33-,34-,40-/m0/s1
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n/an/an/an/a 0.0700n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044749
PNG
(CHEMBL3354572)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC1CCCO1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C45H69N11O13S2/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h8-11,24-25,28-33,39,57H,5-7,12-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,28?,29-,30-,31-,32-,33-,39-/m0/s1
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n/an/an/an/a 0.0700n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50282232
PNG
(CHEMBL4165132)
Show SMILES Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H10ClN3O2S/c1-14-10(6-7-12-14)13-17(15,16)9-4-2-8(11)3-5-9/h2-7,13H,1H3
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n/an/an/an/a 0.0794n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro potency against Angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 5.53-5.69


Eur J Med Chem 136: 330-333 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.013
BindingDB Entry DOI: 10.7270/Q2X63QG5
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50032908
PNG
(CHEMBL3342789)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccn1
Show InChI InChI=1S/C14H11ClN4O2S/c15-11-4-6-12(7-5-11)22(20,21)18-14-8-10-17-19(14)13-3-1-2-9-16-13/h1-10,18H
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n/an/an/an/a 0.0794n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced increase in Ca2+ flux preincubated for 5 min...


Eur J Med Chem 136: 330-333 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.013
BindingDB Entry DOI: 10.7270/Q2X63QG5
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044728
PNG
(CHEMBL3354591)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C49H71N11O12S/c1-6-29(5)43-48(71)56-33(16-17-38(50)62)45(68)57-36(22-39(51)63)46(69)58-37(26-73-18-8-11-41(65)54-35(47(70)59-43)21-30-12-14-32(61)15-13-30)49(72)60(24-31-10-7-9-28(4)20-31)25-42(66)55-34(19-27(2)3)44(67)53-23-40(52)64/h7,9-10,12-15,20,27,29,33-37,43,61H,6,8,11,16-19,21-26H2,1-5H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1
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n/an/an/an/a 0.0800n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044686
PNG
(CHEMBL3354594)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.0800n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50523556
PNG
(CHEMBL4458988)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C48H69FN12O12S/c1-5-26(4)41-47(72)56-32(14-15-37(51)63)44(69)58-35(20-38(52)64)45(70)59-36(24-74-17-16-31(50)42(67)57-34(46(71)60-41)19-27-8-12-30(62)13-9-27)48(73)61(22-28-6-10-29(49)11-7-28)23-40(66)55-33(18-25(2)3)43(68)54-21-39(53)65/h6-13,25-26,31-36,41,62H,5,14-24,50H2,1-4H3,(H2,51,63)(H2,52,64)(H2,53,65)(H,54,68)(H,55,66)(H,56,72)(H,57,67)(H,58,69)(H,59,70)(H,60,71)/t26-,31-,32-,33-,34-,35-,36-,41-/m0/s1
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n/an/an/an/a 0.0890n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044680
PNG
(CHEMBL3354600)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccs1
Show InChI InChI=1S/C46H67N11O12S2/c1-5-26(4)40-45(68)53-30(14-15-35(47)59)42(65)54-33(20-36(48)60)43(66)55-34(24-70-16-7-9-38(62)51-32(44(67)56-40)19-27-10-12-28(58)13-11-27)46(69)57(22-29-8-6-17-71-29)23-39(63)52-31(18-25(2)3)41(64)50-21-37(49)61/h6,8,10-13,17,25-26,30-34,40,58H,5,7,9,14-16,18-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t26-,30-,31-,32-,33-,34-,40-/m0/s1
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n/an/an/an/a 0.0900n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044735
PNG
(CHEMBL3354584)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(25-38(61)51-31(21-26(3)4)40(62)49-24-36(48)59)45(67)30-16-19-68-20-17-37(60)50-32(22-28-12-10-9-11-13-28)43(65)55-39(27(5)7-2)44(66)52-29(14-15-34(46)57)41(63)54-33(23-35(47)58)42(64)53-30/h9-13,26-27,29-33,39H,6-8,14-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,63)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
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n/an/an/an/a 0.0900n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50282233
PNG
(CHEMBL4173036)
Show SMILES Cn1nccc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C11H10F3N3O2S/c1-17-10(6-7-15-17)16-20(18,19)9-4-2-8(3-5-9)11(12,13)14/h2-7,16H,1H3
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n/an/an/an/a 0.100n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 10.1-10.7


Eur J Med Chem 136: 330-333 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.013
BindingDB Entry DOI: 10.7270/Q2X63QG5
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50032907
PNG
(CHEMBL3342790)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccn1
Show InChI InChI=1S/C15H11F3N4O2S/c16-15(17,18)11-4-6-12(7-5-11)25(23,24)21-14-8-10-20-22(14)13-3-1-2-9-19-13/h1-10,21H
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n/an/an/an/a 0.100n/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum


Eur J Med Chem 136: 330-333 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.013
BindingDB Entry DOI: 10.7270/Q2X63QG5
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044777
PNG
(Arginine Vasopressin | Beta-Hypophamine | CHEBI:34...)
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-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval f...


J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044676
PNG
(CHEMBL439044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044765
PNG
(CHEMBL3353944)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccccc1
Show InChI InChI=1S/C47H67N11O12S2/c1-5-27(4)41-46(69)54-31(15-16-36(48)60)43(66)55-34(21-37(49)61)44(67)56-35(25-72-71-18-17-39(63)52-33(45(68)57-41)20-28-11-13-30(59)14-12-28)47(70)58(23-29-9-7-6-8-10-29)24-40(64)53-32(19-26(2)3)42(65)51-22-38(50)62/h6-14,26-27,31-35,41,59H,5,15-25H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,65)(H,52,63)(H,53,64)(H,54,69)(H,55,66)(H,56,67)(H,57,68)/t27-,31-,32-,33-,34-,35-,41-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044746
PNG
(CHEMBL3354575)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(13-14-33(45)57)40(63)52-31(20-34(46)58)41(64)53-32(23-69-17-7-8-36(60)49-30(42(65)54-38)19-26-9-11-27(56)12-10-26)44(67)55(15-16-68-5)22-37(61)50-29(18-24(2)3)39(62)48-21-35(47)59/h9-12,24-25,28-32,38,56H,6-8,13-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,64)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044751
PNG
(CHEMBL3354570)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccco1
Show InChI InChI=1S/C45H65N11O13S2/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h6-11,15,24-25,29-33,39,57H,5,12-14,16-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,29-,30-,31-,32-,33-,39-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044734
PNG
(CHEMBL3354585)
Show SMILES CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C46H73N11O12S/c1-6-8-9-18-57(24-39(63)52-31(20-26(3)4)41(64)50-23-37(49)61)46(69)34-25-70-19-10-11-38(62)51-32(21-28-12-14-29(58)15-13-28)44(67)56-40(27(5)7-2)45(68)53-30(16-17-35(47)59)42(65)54-33(22-36(48)60)43(66)55-34/h12-15,26-27,30-34,40,58H,6-11,16-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044764
PNG
(CHEMBL3353945)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccccc1C
Show InChI InChI=1S/C48H69N11O12S2/c1-6-27(4)42-47(70)55-32(15-16-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-18-17-40(64)53-34(46(69)58-42)20-29-11-13-31(60)14-12-29)48(71)59(23-30-10-8-7-9-28(30)5)24-41(65)54-33(19-26(2)3)43(66)52-22-39(51)63/h7-14,26-27,32-36,42,60H,6,15-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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n/an/an/an/a 0.120n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50044738
PNG
(CHEMBL3354581)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O12S/c1-6-8-17-56(23-38(62)51-30(19-25(3)4)40(63)49-22-36(48)60)45(68)33-24-69-18-9-10-37(61)50-31(20-27-11-13-28(57)14-12-27)43(66)55-39(26(5)7-2)44(67)52-29(15-16-34(46)58)41(64)53-32(21-35(47)59)42(65)54-33/h11-14,25-26,29-33,39,57H,6-10,15-24H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t26-,29-,30-,31-,32-,33-,39-/m0/s1
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Article
PubMed
n/an/an/an/a 0.120n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
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