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PubMed code 9873680

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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))		BDBM50072369
PNG
(1-{1-[5-Fluoro-2-methoxy-4-((R)-1-pyridin-4-yl-eth...)
Show SMILES COc1cc(O[C@H](C)c2ccncc2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1
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PubMed
 2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072364
PNG
(1-{1-[2-Methoxy-4-((R)-1-pyridin-4-yl-ethoxy)-benz...)
Show SMILES COc1cc(O[C@H](C)c2ccncc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H29N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-10,13-14,17,19,22H,11-12,15-16,18H2,1-2H3/t19-/m1/s1
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PubMed
 3.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072367
PNG
(1-{1-[2-Methoxy-4-(1-pyridin-3-yl-ethoxy)-benzoyl]...)
Show SMILES COc1cc(OC(C)c2cccnc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3
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PubMed
 5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072365
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[(R)-1-(1-oxy-pyridin-4...)
Show SMILES COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H28FN3O6/c1-18(19-7-13-31(35)14-8-19)38-26-16-25(36-2)22(15-23(26)29)27(33)30-11-9-21(10-12-30)32-24-6-4-3-5-20(24)17-37-28(32)34/h3-8,13-16,18,21H,9-12,17H2,1-2H3/t18-/m1/s1
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PubMed
 7.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072360
PNG
(1-{1-[2-Methoxy-4-(1-phenyl-ethoxy)-benzoyl]-piper...)
Show SMILES COc1cc(OC(C)c2ccccc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3
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PubMed
 7.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50029649
PNG
(1-(1-(4-(1-acetylpiperidin-4-yloxy)-2-methoxybenzo...)
Show SMILES COc1cc(OC2CCN(CC2)C(C)=O)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
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PubMed
 9.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50072365
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[(R)-1-(1-oxy-pyridin-4...)
Show SMILES COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H28FN3O6/c1-18(19-7-13-31(35)14-8-19)38-26-16-25(36-2)22(15-23(26)29)27(33)30-11-9-21(10-12-30)32-24-6-4-3-5-20(24)17-37-28(32)34/h3-8,13-16,18,21H,9-12,17H2,1-2H3/t18-/m1/s1
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 9.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50072367
PNG
(1-{1-[2-Methoxy-4-(1-pyridin-3-yl-ethoxy)-benzoyl]...)
Show SMILES COc1cc(OC(C)c2cccnc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3
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 12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072371
PNG
(1-[1-(4-Ethoxy-2-methoxy-benzoyl)-piperidin-4-yl]-...)
Show SMILES CCOc1ccc(C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OC)c1
Show InChI InChI=1S/C23H26N2O5/c1-3-29-18-8-9-19(21(14-18)28-2)22(26)24-12-10-17(11-13-24)25-20-7-5-4-6-16(20)15-30-23(25)27/h4-9,14,17H,3,10-13,15H2,1-2H3
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 15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072372
PNG
(1-[1-(4-Isopropoxy-2-methoxy-benzoyl)-piperidin-4-...)
Show SMILES COc1cc(OC(C)C)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C24H28N2O5/c1-16(2)31-19-8-9-20(22(14-19)29-3)23(27)25-12-10-18(11-13-25)26-21-7-5-4-6-17(21)15-30-24(26)28/h4-9,14,16,18H,10-13,15H2,1-3H3
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 17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50029649
PNG
(1-(1-(4-(1-acetylpiperidin-4-yloxy)-2-methoxybenzo...)
Show SMILES COc1cc(OC2CCN(CC2)C(C)=O)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
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 19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50072360
PNG
(1-{1-[2-Methoxy-4-(1-phenyl-ethoxy)-benzoyl]-piper...)
Show SMILES COc1cc(OC(C)c2ccccc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C29H30N2O5/c1-20(21-8-4-3-5-9-21)36-24-12-13-25(27(18-24)34-2)28(32)30-16-14-23(15-17-30)31-26-11-7-6-10-22(26)19-35-29(31)33/h3-13,18,20,23H,14-17,19H2,1-2H3
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 44n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072366
PNG
(1-(1-{4-[1-(1-Acetyl-piperidin-4-yl)-ethoxy]-2-met...)
Show SMILES COc1cc(OC(C)C2CCN(CC2)C(C)=O)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C30H37N3O6/c1-20(22-10-14-31(15-11-22)21(2)34)39-25-8-9-26(28(18-25)37-3)29(35)32-16-12-24(13-17-32)33-27-7-5-4-6-23(27)19-38-30(33)36/h4-9,18,20,22,24H,10-17,19H2,1-3H3
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 54n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072363
PNG
(1-{1-[2-Methoxy-4-(1-phenyl-propoxy)-benzoyl]-pipe...)
Show SMILES CCC(Oc1ccc(C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OC)c1)c1ccccc1
Show InChI InChI=1S/C30H32N2O5/c1-3-27(21-9-5-4-6-10-21)37-24-13-14-25(28(19-24)35-2)29(33)31-17-15-23(16-18-31)32-26-12-8-7-11-22(26)20-36-30(32)34/h4-14,19,23,27H,3,15-18,20H2,1-2H3
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 58n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072358
PNG
(1-{1-[2-Methoxy-4-(1-piperidin-4-yl-ethoxy)-benzoy...)
Show SMILES COc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3
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 73n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072362
PNG
(1-[1-(4-Benzyloxy-2-methoxy-benzoyl)-piperidin-4-y...)
Show SMILES COc1cc(OCc2ccccc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H28N2O5/c1-33-26-17-23(34-18-20-7-3-2-4-8-20)11-12-24(26)27(31)29-15-13-22(14-16-29)30-25-10-6-5-9-21(25)19-35-28(30)32/h2-12,17,22H,13-16,18-19H2,1H3
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 73n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072368
PNG
(1-[1-(2,4-Dimethoxy-benzoyl)-piperidin-4-yl]-1,4-d...)
Show SMILES COc1ccc(C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OC)c1
Show InChI InChI=1S/C22H24N2O5/c1-27-17-7-8-18(20(13-17)28-2)21(25)23-11-9-16(10-12-23)24-19-6-4-3-5-15(19)14-29-22(24)26/h3-8,13,16H,9-12,14H2,1-2H3
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 87n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50072368
PNG
(1-[1-(2,4-Dimethoxy-benzoyl)-piperidin-4-yl]-1,4-d...)
Show SMILES COc1ccc(C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OC)c1
Show InChI InChI=1S/C22H24N2O5/c1-27-17-7-8-18(20(13-17)28-2)21(25)23-11-9-16(10-12-23)24-19-6-4-3-5-15(19)14-29-22(24)26/h3-8,13,16H,9-12,14H2,1-2H3
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 120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072359
PNG
(1-{1-[2-Methoxy-4-((S)-1-pyridin-4-yl-ethoxy)-benz...)
Show SMILES COc1cc(O[C@@H](C)c2ccncc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C28H29N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-10,13-14,17,19,22H,11-12,15-16,18H2,1-2H3/t19-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072361
PNG
(1-{1-[2-Methoxy-4-(1,2,3,4-tetrahydro-naphthalen-1...)
Show SMILES COc1cc(OC2CCCc3ccccc23)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C31H32N2O5/c1-36-29-19-24(38-28-12-6-9-21-7-2-4-10-25(21)28)13-14-26(29)30(34)32-17-15-23(16-18-32)33-27-11-5-3-8-22(27)20-37-31(33)35/h2-5,7-8,10-11,13-14,19,23,28H,6,9,12,15-18,20H2,1H3
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 260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50072370
PNG
(1-[1-(4-Benzhydryloxy-2-methoxy-benzoyl)-piperidin...)
Show SMILES COc1cc(OC(c2ccccc2)c2ccccc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C34H32N2O5/c1-39-31-22-28(41-32(24-10-4-2-5-11-24)25-12-6-3-7-13-25)16-17-29(31)33(37)35-20-18-27(19-21-35)36-30-15-9-8-14-26(30)23-40-34(36)38/h2-17,22,27,32H,18-21,23H2,1H3
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells

Bioorg Med Chem Lett 8: 3081-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00568-X
BindingDB Entry DOI: 10.7270/Q298865X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%