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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50032650   
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))
BDBM50332720
PNG
((S)-1-((4R,7S,10S,13S,16S,19R)-4-amino-16-(2-amino...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)19-66-67-20-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332721
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CS[Se]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
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 |r|
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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0.790n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332723
PNG
(CHEMBL1630531 | Cystathionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CCSCC(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(O)=O |r|
Show InChI InChI=1S/C44H67N11O13S/c1-5-23(4)36-43(67)49-27(12-13-33(46)57)39(63)51-30(19-34(47)58)40(64)53-31(21-69-16-14-26(45)37(61)50-29(41(65)54-36)18-24-8-10-25(56)11-9-24)44(68)55-15-6-7-32(55)42(66)52-28(17-22(2)3)38(62)48-20-35(59)60/h8-11,22-23,26-32,36,56H,5-7,12-21,45H2,1-4H3,(H2,46,57)(H2,47,58)(H,48,62)(H,49,67)(H,50,61)(H,51,63)(H,52,66)(H,53,64)(H,54,65)(H,59,60)/t23-,26?,27-,28-,29-,30-,31?,32-,36-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332724
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Te][Te]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11Te2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332725
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se][Se]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11Se2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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11.8n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50291330
PNG
(1-[19-Amino-13-benzyl-10-(2-carbamoyl-ethyl)-7-car...)
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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12n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(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(O)=O |r|
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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856n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332727
PNG
(CHEMBL1630532 | cyclo(CYIQNCPLG))
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2 |r|
Show InChI InChI=1S/C42H61N11O12S2/c1-5-21(4)32-40(63)47-24(12-13-30(43)55)36(59)52-33(34(44)57)41(64)50-28-19-67-66-18-27(38(61)48-26(37(60)51-32)16-22-8-10-23(54)11-9-22)46-31(56)17-45-35(58)25(15-20(2)3)49-39(62)29-7-6-14-53(29)42(28)65/h8-11,20-21,24-29,32-33,54H,5-7,12-19H2,1-4H3,(H2,43,55)(H2,44,57)(H,45,58)(H,46,56)(H,47,63)(H,48,61)(H,49,62)(H,50,64)(H,51,60)(H,52,59)/t21-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(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(O)=O |r|
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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1.55E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332728
PNG
(CHEMBL1630533 | cyclo(CYIQNCPLGAGAGAG)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[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(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N2 |r|
Show InChI InChI=1S/C58H87N17O18S2/c1-8-28(4)47-57(92)69-34(15-16-41(59)77)52(87)71-37(20-42(60)78)53(88)73-39-26-95-94-25-38(55(90)70-36(54(89)74-47)19-32-11-13-33(76)14-12-32)68-46(82)24-63-50(85)31(7)66-44(80)22-61-48(83)29(5)65-43(79)21-62-49(84)30(6)67-45(81)23-64-51(86)35(18-27(2)3)72-56(91)40-10-9-17-75(40)58(39)93/h11-14,27-31,34-40,47,76H,8-10,15-26H2,1-7H3,(H2,59,77)(H2,60,78)(H,61,83)(H,62,84)(H,63,85)(H,64,86)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,92)(H,70,90)(H,71,87)(H,72,91)(H,73,88)(H,74,89)/t28-,29+,30-,31-,34-,35-,36-,37-,38-,39+,40-,47-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332730
PNG
((R)-N-((R)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11S2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332729
PNG
((4S,7R,10S,13R,16R,19S)-16-(2-amino-2-oxoethyl)-13...)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)CN |r|
Show InChI InChI=1S/C43H65N11O13S2/c1-5-22(4)35-41(64)50-26(16-23-8-10-24(55)11-9-23)37(60)52-30(43(66)67)20-69-68-19-29(39(62)49-27(17-33(46)57)38(61)48-25(36(59)53-35)12-13-32(45)56)51-40(63)31-7-6-14-54(31)42(65)28(15-21(2)3)47-34(58)18-44/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,60)(H,53,59)(H,66,67)/t22-,25-,26-,27-,28-,29-,30-,31-,35+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332720
PNG
((S)-1-((4R,7S,10S,13S,16S,19R)-4-amino-16-(2-amino...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)19-66-67-20-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(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(O)=O |r|
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332727
PNG
(CHEMBL1630532 | cyclo(CYIQNCPLG))
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2 |r|
Show InChI InChI=1S/C42H61N11O12S2/c1-5-21(4)32-40(63)47-24(12-13-30(43)55)36(59)52-33(34(44)57)41(64)50-28-19-67-66-18-27(38(61)48-26(37(60)51-32)16-22-8-10-23(54)11-9-22)46-31(56)17-45-35(58)25(15-20(2)3)49-39(62)29-7-6-14-53(29)42(28)65/h8-11,20-21,24-29,32-33,54H,5-7,12-19H2,1-4H3,(H2,43,55)(H2,44,57)(H,45,58)(H,46,56)(H,47,63)(H,48,61)(H,49,62)(H,50,64)(H,51,60)(H,52,59)/t21-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332728
PNG
(CHEMBL1630533 | cyclo(CYIQNCPLGAGAGAG)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[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(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N2 |r|
Show InChI InChI=1S/C58H87N17O18S2/c1-8-28(4)47-57(92)69-34(15-16-41(59)77)52(87)71-37(20-42(60)78)53(88)73-39-26-95-94-25-38(55(90)70-36(54(89)74-47)19-32-11-13-33(76)14-12-32)68-46(82)24-63-50(85)31(7)66-44(80)22-61-48(83)29(5)65-43(79)21-62-49(84)30(6)67-45(81)23-64-51(86)35(18-27(2)3)72-56(91)40-10-9-17-75(40)58(39)93/h11-14,27-31,34-40,47,76H,8-10,15-26H2,1-7H3,(H2,59,77)(H2,60,78)(H,61,83)(H,62,84)(H,63,85)(H,64,86)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,92)(H,70,90)(H,71,87)(H,72,91)(H,73,88)(H,74,89)/t28-,29+,30-,31-,34-,35-,36-,37-,38-,39+,40-,47-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332729
PNG
((4S,7R,10S,13R,16R,19S)-16-(2-amino-2-oxoethyl)-13...)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)CN |r|
Show InChI InChI=1S/C43H65N11O13S2/c1-5-22(4)35-41(64)50-26(16-23-8-10-24(55)11-9-23)37(60)52-30(43(66)67)20-69-68-19-29(39(62)49-27(17-33(46)57)38(61)48-25(36(59)53-35)12-13-32(45)56)51-40(63)31-7-6-14-54(31)42(65)28(15-21(2)3)47-34(58)18-44/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,60)(H,53,59)(H,66,67)/t22-,25-,26-,27-,28-,29-,30-,31-,35+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332730
PNG
((R)-N-((R)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11S2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
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 |r|
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 15n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332725
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se][Se]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11Se2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332721
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CS[Se]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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n/an/an/an/a 154n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332724
PNG
((S)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbut...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Te][Te]C[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)NCC(N)=O |r|
Show InChI InChI=1S/C42H66N12O11Te2/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)20-67-66-19-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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n/an/an/an/a 27.3n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50332723
PNG
(CHEMBL1630531 | Cystathionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CCSCC(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(O)=O |r|
Show InChI InChI=1S/C44H67N11O13S/c1-5-23(4)36-43(67)49-27(12-13-33(46)57)39(63)51-30(19-34(47)58)40(64)53-31(21-69-16-14-26(45)37(61)50-29(41(65)54-36)18-24-8-10-25(56)11-9-24)44(68)55-15-6-7-32(55)42(66)52-28(17-22(2)3)38(62)48-20-35(59)60/h8-11,22-23,26-32,36,56H,5-7,12-21,45H2,1-4H3,(H2,46,57)(H2,47,58)(H,48,62)(H,49,67)(H,50,61)(H,51,63)(H,52,66)(H,53,64)(H,54,65)(H,59,60)/t23-,26?,27-,28-,29-,30-,31?,32-,36-/m0/s1
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Article
PubMed
n/an/an/an/a 32n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50291330
PNG
(1-[19-Amino-13-benzyl-10-(2-carbamoyl-ethyl)-7-car...)
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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KEGG
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 41n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair