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Compile Data Set for Download or QSAR

Found 509 hits with Last Name = 'covini' and Initial = 'd'   
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


(HEK293)
BDBM50326722
PNG
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)
Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40)
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0.650n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50326722
PNG
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)
Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40)
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0.670n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410618
PNG
(CHEMBL2113181)
Show SMILES OCCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28ClN5O6S/c29-20-9-11-21(12-10-20)34(18-26(37)32-33-27-23-4-1-2-5-24(23)31-28(27)38)41(39,40)22-13-6-19(7-14-22)8-15-25(36)30-16-3-17-35/h1-2,4-7,9-14,35H,3,8,15-18H2,(H,30,36)(H,32,37)(H,31,33,38)
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0.900n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410616
PNG
(CHEMBL2113185)
Show SMILES Clc1ccc(cc1)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C28H28ClN5O6S/c29-20-5-7-21(8-6-20)34(19-26(35)31-32-27-24-3-1-2-4-25(24)30-28(27)36)41(37,38)23-11-9-22(10-12-23)40-18-15-33-13-16-39-17-14-33/h1-12H,13-19H2,(H,31,35)(H,30,32,36)
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0.900n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410625
PNG
(CHEMBL2113201)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H28ClN5O5S/c1-32(2)16-5-17-38-21-12-14-22(15-13-21)39(36,37)33(20-10-8-19(28)9-11-20)18-25(34)30-31-26-23-6-3-4-7-24(23)29-27(26)35/h3-4,6-15H,5,16-18H2,1-2H3,(H,30,34)(H,29,31,35)
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1.10n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410634
PNG
(CHEMBL2113189)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)NC(=O)c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H,31,35)(H,30,36,37)/b32-26-
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1.60n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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2 -46.2n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410622
PNG
(CHEMBL2113203)
Show SMILES CN(C)CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN5O5S/c1-31(2)15-16-37-20-11-13-21(14-12-20)38(35,36)32(19-9-7-18(27)8-10-19)17-24(33)29-30-25-22-5-3-4-6-23(22)28-26(25)34/h3-14H,15-17H2,1-2H3,(H,29,33)(H,28,30,34)
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2.10n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410634
PNG
(CHEMBL2113189)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)NC(=O)c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H,31,35)(H,30,36,37)/b32-26-
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2.70n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313351
PNG
(6-(dipropylamino)-N-(1H-indazol-5-yl)pyrimidine-4-...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C18H22N6O/c1-3-7-24(8-4-2)17-10-16(19-12-20-17)18(25)22-14-5-6-15-13(9-14)11-21-23-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,25)
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3 -45.2n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410619
PNG
(CHEMBL2113208)
Show SMILES COCCOCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H27ClN4O7S/c1-37-14-15-38-16-17-39-21-10-12-22(13-11-21)40(35,36)32(20-8-6-19(28)7-9-20)18-25(33)30-31-26-23-4-2-3-5-24(23)29-27(26)34/h2-13H,14-18H2,1H3,(H,30,33)(H,29,31,34)
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3n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183667
PNG
(US9150519, 1-55)
Show SMILES COCCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O4S/c1-15-12-17(31(22,28)29)8-9-18(15)25-21(27)19-13-20(24-14-23-19)26(10-11-30-2)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,25,27)(H2,22,28,29)
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US Patent
3.20 -45.1n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410640
PNG
(CHEMBL2113198)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(Cl)cc1 |w:17.17|
Show InChI InChI=1S/C24H21ClN4O5S/c1-2-34-18-11-13-19(14-12-18)35(32,33)29(17-9-7-16(25)8-10-17)15-22(30)27-28-23-20-5-3-4-6-21(20)26-24(23)31/h3-14H,2,15H2,1H3,(H,27,30)(H,26,28,31)
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3.90n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410623
PNG
(CHEMBL2113179)
Show SMILES OCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,31H,3-4,15-16H2,(H,28,32)(H,27,29,33)
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4.10n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410625
PNG
(CHEMBL2113201)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H28ClN5O5S/c1-32(2)16-5-17-38-21-12-14-22(15-13-21)39(36,37)33(20-10-8-19(28)9-11-20)18-25(34)30-31-26-23-6-3-4-7-24(23)29-27(26)35/h3-4,6-15H,5,16-18H2,1-2H3,(H,30,34)(H,29,31,35)
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4.60n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313358
PNG
(3-(4-(6-((cyclopropylmethyl)(propyl)amino)pyrimidi...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C22H29N5O5S/c1-3-10-27(13-16-4-5-16)20-12-19(23-14-24-20)22(30)26-18-7-6-17(11-15(18)2)33(31,32)25-9-8-21(28)29/h6-7,11-12,14,16,25H,3-5,8-10,13H2,1-2H3,(H,26,30)(H,28,29)
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US Patent
6 -43.6n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410635
PNG
(CHEMBL2113211)
Show SMILES COCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O6S/c1-35-14-15-36-19-10-12-20(13-11-19)37(33,34)30(18-8-6-17(26)7-9-18)16-23(31)28-29-24-21-4-2-3-5-22(21)27-25(24)32/h2-13H,14-16H2,1H3,(H,28,31)(H,27,29,32)
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7n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183686
PNG
(US9150519, 1-84)
Show SMILES OC(=O)C1CN(Cc2ccc(NC(=O)c3cc(ncn3)N(CC3CC3)C3CCCCC3)cc2)C1
Show InChI InChI=1S/C26H33N5O3/c32-25(29-21-10-8-18(9-11-21)13-30-15-20(16-30)26(33)34)23-12-24(28-17-27-23)31(14-19-6-7-19)22-4-2-1-3-5-22/h8-12,17,19-20,22H,1-7,13-16H2,(H,29,32)(H,33,34)
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7 -43.3n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410621
PNG
(CHEMBL2113177)
Show SMILES Clc1ccc(cc1)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1
Show InChI InChI=1S/C28H29ClN6O5S/c29-20-5-9-22(10-6-20)35(19-26(36)32-33-27-24-3-1-2-4-25(24)31-28(27)37)41(38,39)23-11-7-21(8-12-23)30-13-14-34-15-17-40-18-16-34/h1-12,30H,13-19H2,(H,32,36)(H,31,33,37)
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7n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183668
PNG
(US9150519, 1-56)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-3-8-24(11-14-4-5-14)18-10-17(21-12-22-18)19(25)23-16-7-6-15(9-13(16)2)28(20,26)27/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3,(H,23,25)(H2,20,26,27)
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7 -43.3n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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8 -43.0n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183701
PNG
(US9150519, 1-100)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(CNCC(O)=O)cc1C
Show InChI InChI=1S/C22H29N5O3/c1-3-8-27(13-16-4-5-16)20-10-19(24-14-25-20)22(30)26-18-7-6-17(9-15(18)2)11-23-12-21(28)29/h6-7,9-10,14,16,23H,3-5,8,11-13H2,1-2H3,(H,26,30)(H,28,29)
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8 -43.0n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410616
PNG
(CHEMBL2113185)
Show SMILES Clc1ccc(cc1)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C28H28ClN5O6S/c29-20-5-7-21(8-6-20)34(19-26(35)31-32-27-24-3-1-2-4-25(24)30-28(27)36)41(37,38)23-11-9-22(10-12-23)40-18-15-33-13-16-39-17-14-33/h1-12H,13-19H2,(H,31,35)(H,30,32,36)
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8n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410638
PNG
(CHEMBL2113207)
Show SMILES Clc1ccc(cc1)N(CC(=O)NN=C1C(=O)Nc2ccccc12)S(=O)(=O)c1ccccc1 |w:12.12|
Show InChI InChI=1S/C22H17ClN4O4S/c23-15-10-12-16(13-11-15)27(32(30,31)17-6-2-1-3-7-17)14-20(28)25-26-21-18-8-4-5-9-19(18)24-22(21)29/h1-13H,14H2,(H,25,28)(H,24,26,29)
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8.70n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183699
PNG
(US9150519, 1-97)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(CNCCC(O)=O)cc1C
Show InChI InChI=1S/C23H31N5O3/c1-3-10-28(14-17-4-5-17)21-12-20(25-15-26-21)23(31)27-19-7-6-18(11-16(19)2)13-24-9-8-22(29)30/h6-7,11-12,15,17,24H,3-5,8-10,13-14H2,1-2H3,(H,27,31)(H,29,30)
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9 -42.7n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313363
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CCNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
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9 -42.7n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410630
PNG
(CHEMBL2113209)
Show SMILES CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(Cl)cc1 |w:18.18|
Show InChI InChI=1S/C25H23ClN4O5S/c1-2-15-35-19-11-13-20(14-12-19)36(33,34)30(18-9-7-17(26)8-10-18)16-23(31)28-29-24-21-5-3-4-6-22(21)27-25(24)32/h3-14H,2,15-16H2,1H3,(H,28,31)(H,27,29,32)
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10n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183676
PNG
(US9150519, 1-69)
Show SMILES CC(C)CN(C1CCCC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C21H26N6O/c1-14(2)12-27(17-5-3-4-6-17)20-10-19(22-13-23-20)21(28)25-16-7-8-18-15(9-16)11-24-26-18/h7-11,13-14,17H,3-6,12H2,1-2H3,(H,24,26)(H,25,28)
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10 -42.4n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410619
PNG
(CHEMBL2113208)
Show SMILES COCCOCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H27ClN4O7S/c1-37-14-15-38-16-17-39-21-10-12-22(13-11-21)40(35,36)32(20-8-6-19(28)7-9-20)18-25(33)30-31-26-23-4-2-3-5-24(23)29-27(26)34/h2-13H,14-18H2,1H3,(H,30,33)(H,29,31,34)
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12n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313361
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C24H31N5O3/c30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31)
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12 -42.0n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50178153
PNG
(4-ethoxy-N-(4-methylphenyl)-N-{2-oxo-2-[2-(2-oxo-1...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)NC2C=CCC=C12)c1ccc(C)cc1 |w:17.17,c:24,t:27|
Show InChI InChI=1S/C25H26N4O5S/c1-3-34-19-12-14-20(15-13-19)35(32,33)29(18-10-8-17(2)9-11-18)16-23(30)27-28-24-21-6-4-5-7-22(21)26-25(24)31/h5-15,22H,3-4,16H2,1-2H3,(H,26,31)(H,27,30)
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14n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410622
PNG
(CHEMBL2113203)
Show SMILES CN(C)CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN5O5S/c1-31(2)15-16-37-20-11-13-21(14-12-20)38(35,36)32(19-9-7-18(27)8-10-19)17-24(33)29-30-25-22-5-3-4-6-23(22)28-26(25)34/h3-14H,15-17H2,1-2H3,(H,29,33)(H,28,30,34)
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15n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50178186
PNG
(CHEMBL372122 | N-(4-chlorophenyl)-4-ethoxy-N-{2-[(...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc1ccccc1O)c1ccc(Cl)cc1 |w:17.17|
Show InChI InChI=1S/C23H22ClN3O5S/c1-2-32-20-11-13-21(14-12-20)33(30,31)27(19-9-7-18(24)8-10-19)16-23(29)26-25-15-17-5-3-4-6-22(17)28/h3-15,28H,2,16H2,1H3,(H,26,29)
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15n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410637
PNG
(CHEMBL2113210)
Show SMILES CCCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(Cl)cc1 |w:19.19|
Show InChI InChI=1S/C26H25ClN4O5S/c1-2-3-16-36-20-12-14-21(15-13-20)37(34,35)31(19-10-8-18(27)9-11-19)17-24(32)29-30-25-22-6-4-5-7-23(22)28-26(25)33/h4-15H,2-3,16-17H2,1H3,(H,29,32)(H,28,30,33)
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18n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50178209
PNG
(CHEMBL371223 | N-(4-chlorophenyl)-3,4-dimethoxy-N-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)c1ccc(Cl)cc1 |w:17.17|
Show InChI InChI=1S/C24H21ClN4O6S/c1-34-20-12-11-17(13-21(20)35-2)36(32,33)29(16-9-7-15(25)8-10-16)14-22(30)27-28-23-18-5-3-4-6-19(18)26-24(23)31/h3-13,26,31H,14H2,1-2H3
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18n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410624
PNG
(CHEMBL2113215)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(C)cc1 |w:16.16|
Show InChI InChI=1S/C24H22N4O5S/c1-16-7-9-17(10-8-16)28(34(31,32)19-13-11-18(33-2)12-14-19)15-22(29)26-27-23-20-5-3-4-6-21(20)25-24(23)30/h3-14H,15H2,1-2H3,(H,26,29)(H,25,27,30)
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20n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410628
PNG
(CHEMBL2113216)
Show SMILES CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(C)cc1 |w:18.18|
Show InChI InChI=1S/C26H26N4O5S/c1-3-16-35-20-12-14-21(15-13-20)36(33,34)30(19-10-8-18(2)9-11-19)17-24(31)28-29-25-22-6-4-5-7-23(22)27-26(25)32/h4-15H,3,16-17H2,1-2H3,(H,28,31)(H,27,29,32)
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21n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183692
PNG
(US9150519, 1-90)
Show SMILES COCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O2/c1-27-7-6-25(11-13-2-3-13)18-9-17(20-12-21-18)19(26)23-15-4-5-16-14(8-15)10-22-24-16/h4-5,8-10,12-13H,2-3,6-7,11H2,1H3,(H,22,24)(H,23,26)
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23 -40.5n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183710
PNG
(US9150519, 1-113)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1cccc2[nH]ccc12
Show InChI InChI=1S/C20H23N5O/c1-2-10-25(12-14-6-7-14)19-11-18(22-13-23-19)20(26)24-17-5-3-4-16-15(17)8-9-21-16/h3-5,8-9,11,13-14,21H,2,6-7,10,12H2,1H3,(H,24,26)
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25 -40.3n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410621
PNG
(CHEMBL2113177)
Show SMILES Clc1ccc(cc1)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1
Show InChI InChI=1S/C28H29ClN6O5S/c29-20-5-9-22(10-6-20)35(19-26(36)32-33-27-24-3-1-2-4-25(24)31-28(27)37)41(38,39)23-11-7-21(8-12-23)30-13-14-34-15-17-40-18-16-34/h1-12,30H,13-19H2,(H,32,36)(H,31,33,37)
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25n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50178153
PNG
(4-ethoxy-N-(4-methylphenyl)-N-{2-oxo-2-[2-(2-oxo-1...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)NC2C=CCC=C12)c1ccc(C)cc1 |w:17.17,c:24,t:27|
Show InChI InChI=1S/C25H26N4O5S/c1-3-34-19-12-14-20(15-13-19)35(32,33)29(18-10-8-17(2)9-11-18)16-23(30)27-28-24-21-6-4-5-7-22(21)26-25(24)31/h5-15,22H,3-4,16H2,1-2H3,(H,26,31)(H,27,30)
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25n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1 |r|
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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27n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313362
PNG
(2-((4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrim...)
Show SMILES CN(CC(O)=O)Cc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32)
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29 -40.0n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50410635
PNG
(CHEMBL2113211)
Show SMILES COCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O6S/c1-35-14-15-36-19-10-12-20(13-11-19)37(33,34)30(18-8-6-17(26)7-9-18)16-23(31)28-29-24-21-4-2-3-5-22(21)27-25(24)32/h2-13H,14-16H2,1H3,(H,28,31)(H,27,29,32)
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33n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50178197
PNG
(4-ethoxy-N-{2-oxo-2-[2-(2-oxo-1,2-dihydro-3H-indol...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)c1ccccc1 |w:16.16|
Show InChI InChI=1S/C24H22N4O5S/c1-2-33-18-12-14-19(15-13-18)34(31,32)28(17-8-4-3-5-9-17)16-22(29)26-27-23-20-10-6-7-11-21(20)25-24(23)30/h3-15,25,30H,2,16H2,1H3
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36n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410636
PNG
(CHEMBL2113212)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(Cl)cc1 |w:17.17|
Show InChI InChI=1S/C25H23ClN4O4S/c1-2-5-17-8-14-20(15-9-17)35(33,34)30(19-12-10-18(26)11-13-19)16-23(31)28-29-24-21-6-3-4-7-22(21)27-25(24)32/h3-4,6-15H,2,5,16H2,1H3,(H,28,31)(H,27,29,32)
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36n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50410631
PNG
(CHEMBL2113204)
Show SMILES Clc1ccc(cc1)N(CC(=O)NN=C1C(=O)Nc2ccccc12)S(=O)(=O)c1cccs1 |w:12.12|
Show InChI InChI=1S/C20H15ClN4O4S2/c21-13-7-9-14(10-8-13)25(31(28,29)18-6-3-11-30-18)12-17(26)23-24-19-15-4-1-2-5-16(15)22-20(19)27/h1-11H,12H2,(H,23,26)(H,22,24,27)
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37n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM183687
PNG
(US9150519, 1-85)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(CO)cc1C
Show InChI InChI=1S/C20H26N4O2/c1-3-8-24(11-15-4-5-15)19-10-18(21-13-22-19)20(26)23-17-7-6-16(12-25)9-14(17)2/h6-7,9-10,13,15,25H,3-5,8,11-12H2,1-2H3,(H,23,26)
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43 -39.1n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313345
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-((dime...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C24H33N5O/c1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
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51 -38.7n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50178213
PNG
(4-ethoxy-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc1ccccc1O)c1ccc(C)cc1 |w:17.17|
Show InChI InChI=1S/C24H25N3O5S/c1-3-32-21-12-14-22(15-13-21)33(30,31)27(20-10-8-18(2)9-11-20)17-24(29)26-25-16-19-6-4-5-7-23(19)28/h4-16,28H,3,17H2,1-2H3,(H,26,29)
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60n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
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