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Compile Data Set for Download or QSAR

Found 536 hits with Last Name = 'quattropani' and Initial = 'a'   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129590
PNG
(US8802663, 120)
Show SMILES COCCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32)
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0.100 -53.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123462
PNG
(US8741923, 35)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C29H29N3O4/c1-19-5-3-4-6-25(19)26-10-9-22(16-24(26)18-35-2)29-30-28(31-36-29)21-8-7-20-11-13-32(14-12-27(33)34)17-23(20)15-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,34)
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0.230 -51.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123463
PNG
(US8741923, 36)
Show SMILES Cc1ccccc1-c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H22F3N3O3/c1-16-4-2-3-5-21(16)22-9-8-19(13-23(22)27(28,29)30)26-31-25(32-36-26)18-7-6-17-10-11-33(15-24(34)35)14-20(17)12-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,34,35)
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0.490 -49.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86210
PNG
(CAS_50-56-6 | NSC_439302 | Oxytocin)
Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(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)
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0.5n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129591
PNG
(US8802663, 125)
Show SMILES OC(=O)C1CCN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCCO2)CC1
Show InChI InChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35)
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0.600 -48.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123466
PNG
(US8741923, 39)
Show SMILES Cc1ccccc1-c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C28H24F3N3O3/c1-17-4-2-3-5-22(17)23-9-8-20(15-24(23)28(29,30)31)27-32-26(33-37-27)19-7-6-18-10-12-34(13-11-25(35)36)16-21(18)14-19/h2-9,14-15H,10-13,16H2,1H3,(H,35,36)
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0.600 -48.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123457
PNG
(US8741923, 16)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CCN(CC(O)=O)Cc2c1
Show InChI InChI=1S/C28H27N3O4/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33)
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0.700 -48.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129584
PNG
(US8802663, 97)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCOCC2)C1
Show InChI InChI=1S/C27H33N5O4/c33-27(34)21-16-31(17-21)15-18-6-8-20(9-7-18)25-29-26(36-30-25)23-14-28-32(22-4-2-1-3-5-22)24(23)19-10-12-35-13-11-19/h6-9,14,19,21-22H,1-5,10-13,15-17H2,(H,33,34)
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0.700 -48.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86210
PNG
(CAS_50-56-6 | NSC_439302 | Oxytocin)
Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(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)
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0.710n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123464
PNG
(US8741923, 37)
Show SMILES CC1CCCCN1c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C27H29F3N4O3/c1-17-4-2-3-11-34(17)23-8-7-20(15-22(23)27(28,29)30)26-31-25(32-37-26)19-6-5-18-9-12-33(13-10-24(35)36)16-21(18)14-19/h5-8,14-15,17H,2-4,9-13,16H2,1H3,(H,35,36)
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0.75 -48.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123455
PNG
(US8741923, 12)
Show SMILES CC1CCCCN1c1ccc(cc1C#N)-c1nc(no1)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C24H25N5O/c1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18/h5-8,12-13,16,26H,2-4,9-11,15H2,1H3
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0.800 -48.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123465
PNG
(US8741923, 38)
Show SMILES CC1CCCCN1c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CC(O)=O)Cc2c1
Show InChI InChI=1S/C26H27F3N4O3/c1-16-4-2-3-10-33(16)22-8-7-19(13-21(22)26(27,28)29)25-30-24(31-36-25)18-6-5-17-9-11-32(15-23(34)35)14-20(17)12-18/h5-8,12-13,16H,2-4,9-11,14-15H2,1H3,(H,34,35)
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0.800 -48.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129587
PNG
(US8802663, 102)
Show SMILES OC(=O)CCNCc1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1C1CCOCC1
Show InChI InChI=1S/C26H33N5O4/c32-23(33)10-13-27-16-18-6-8-20(9-7-18)25-29-26(35-30-25)22-17-28-31(21-4-2-1-3-5-21)24(22)19-11-14-34-15-12-19/h6-9,17,19,21,27H,1-5,10-16H2,(H,32,33)
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0.800 -48.3n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139210
PNG
(US8889668, I60)
Show SMILES COc1ccc(F)cc1-c1noc(n1)-c1ccc(N2CCCCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F4N3O2/c1-29-18-8-6-14(22)12-15(18)19-26-20(30-27-19)13-5-7-17(16(11-13)21(23,24)25)28-9-3-2-4-10-28/h5-8,11-12H,2-4,9-10H2,1H3
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1 -47.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139202
PNG
(US8889668, I32)
Show SMILES COc1ccc(F)cc1-c1noc(n1)-c1ccc(N2CCCCC2C)c(c1)N([O-])=O
Show InChI InChI=1/C21H22FN4O4/c1-13-5-3-4-10-25(13)17-8-6-14(11-18(17)26(27)28)21-23-20(24-30-21)16-12-15(22)7-9-19(16)29-2/h6-9,11-13,26H,3-5,10H2,1-2H3/q-1
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1 -47.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123456
PNG
(US8741923, 15)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C26H25N3O2/c1-17-5-3-4-6-23(17)24-10-9-20(14-22(24)16-30-2)26-28-25(29-31-26)19-8-7-18-11-12-27-15-21(18)13-19/h3-10,13-14,27H,11-12,15-16H2,1-2H3
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1 -47.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM244799
PNG
(US9447055, I)
Show SMILES CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(cc1)-c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/s2
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1n/an/an/an/an/an/an/an/a



Merck Serono S.A.

US Patent


Assay Description
The potency of inhibition of compound I and compound II on prostaglandin F2α receptor was assessed by analyzing the affinity of these compounds...


US Patent US9447055 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J6Z
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123467
PNG
(US8741923, 40)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1
Show InChI InChI=1S/C29H29N3O4/c1-19-5-3-4-6-25(19)26-10-9-22(16-24(26)18-35-2)29-30-28(31-36-29)21-7-8-23-17-32(14-12-27(33)34)13-11-20(23)15-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,34)
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1.10 -47.5n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
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))
BDBM129586
PNG
(US8802663, 101)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(CC3CC3)c2-c2ccncc2)C1
Show InChI InChI=1S/C25H24N6O3/c32-25(33)20-14-30(15-20)12-16-3-5-19(6-4-16)23-28-24(34-29-23)21-11-27-31(13-17-1-2-17)22(21)18-7-9-26-10-8-18/h3-11,17,20H,1-2,12-15H2,(H,32,33)
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1.80 -46.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM86210
PNG
(CAS_50-56-6 | NSC_439302 | Oxytocin)
Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(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)
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1.90n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139209
PNG
(US8889668, I57)
Show SMILES COc1ccccc1-c1noc(n1)-c1ccc(-c2cscc2C)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N2O2S/c1-12-10-29-11-16(12)14-8-7-13(9-17(14)21(22,23)24)20-25-19(26-28-20)15-5-3-4-6-18(15)27-2/h3-11H,1-2H3
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2 -46.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139198
PNG
(US8889668, I26)
Show SMILES COc1ccccc1-c1noc(n1)-c1ccc(-c2ccccc2C)c(c1)N(O)=O
Show InChI InChI=1/C22H19N3O4/c1-14-7-3-4-8-16(14)17-12-11-15(13-19(17)25(26)27)22-23-21(24-29-22)18-9-5-6-10-20(18)28-2/h3-13,25H,1-2H3,(H,26,27)
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2 -46.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129589
PNG
(US8802663, 117)
Show SMILES OCc1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1C1CCCO1
Show InChI InChI=1S/C22H26N4O3/c27-14-15-8-10-16(11-9-15)21-24-22(29-25-21)18-13-23-26(17-5-2-1-3-6-17)20(18)19-7-4-12-28-19/h8-11,13,17,19,27H,1-7,12,14H2
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2 -46.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384482
PNG
(CHEMBL2036207)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-2-3-4-20(28)27(13-14-5-6-18-19(9-14)30-8-7-29-18)17-11-15(10-16(22)12-17)21-23-25-26-24-21/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129595
PNG
(US8802663, 136 | US8802663, 148)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1ccnc1
Show InChI InChI=1S/C26H25N7O/c1-2-4-22(5-3-1)33-24(20-10-12-27-13-11-20)23(16-29-33)26-30-25(31-34-26)21-8-6-19(7-9-21)17-32-15-14-28-18-32/h6-16,18,22H,1-5,17H2
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2.06 -46.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129595
PNG
(US8802663, 136 | US8802663, 148)
Show SMILES C(c1ccc(cc1)-c1noc(n1)-c1cnn(C2CCCCC2)c1-c1ccncc1)n1ccnc1
Show InChI InChI=1S/C26H25N7O/c1-2-4-22(5-3-1)33-24(20-10-12-27-13-11-20)23(16-29-33)26-30-25(31-34-26)21-8-6-19(7-9-21)17-32-15-14-28-18-32/h6-16,18,22H,1-5,17H2
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2.10 -46.0n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384515
PNG
(CHEMBL2036224)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C22H18FN5O3S/c1-32(30,31)20-9-7-15(8-10-20)14-28(22(29)16-5-3-2-4-6-16)19-12-17(11-18(23)13-19)21-24-26-27-25-21/h2-13H,14H2,1H3,(H,24,25,26,27)
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129582
PNG
(US8802663, 79)
Show SMILES CC(C)Cn1ncc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1-c1ccncc1
Show InChI InChI=1S/C25H26N6O3/c1-16(2)12-31-22(18-7-9-26-10-8-18)21(11-27-31)24-28-23(29-34-24)19-5-3-17(4-6-19)13-30-14-20(15-30)25(32)33/h3-11,16,20H,12-15H2,1-2H3,(H,32,33)
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2.30 -45.8n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384516
PNG
(CHEMBL2036226)
Show SMILES Cc1ccc(CCC(=O)N(Cc2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C25H24FN5O3S/c1-17-3-5-18(6-4-17)9-12-24(32)31(16-19-7-10-23(11-8-19)35(2,33)34)22-14-20(13-21(26)15-22)25-27-29-30-28-25/h3-8,10-11,13-15H,9,12,16H2,1-2H3,(H,27,28,29,30)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
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
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384497
PNG
(CHEMBL2036028)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-3-4-5-19(27)26(13-14-6-8-18(28-2)9-7-14)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h6-12H,3-5,13H2,1-2H3,(H,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384495
PNG
(CHEMBL2036025)
Show SMILES CCCCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-3-4-8-19(27)26(13-14-6-5-7-18(9-14)28-2)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h5-7,9-12H,3-4,8,13H2,1-2H3,(H,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139205
PNG
(US8889668, I35)
Show SMILES COc1ccccc1-c1noc(n1)-c1ccc(N2CCCCC2C)c(c1)C(F)(F)F
Show InChI InChI=1/C22H22F3N3O2/c1-14-7-5-6-12-28(14)18-11-10-15(13-17(18)22(23,24)25)21-26-20(27-30-21)16-8-3-4-9-19(16)29-2/h3-4,8-11,13-14H,5-7,12H2,1-2H3
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
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))
BDBM139197
PNG
(US8889668, I25)
Show SMILES COc1ccccc1-c1noc(n1)-c1ccc(-c2cscc2C)c(C)c1
Show InChI InChI=1S/C21H18N2O2S/c1-13-10-15(8-9-16(13)18-12-26-11-14(18)2)21-22-20(23-25-21)17-6-4-5-7-19(17)24-3/h4-12H,1-3H3
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129574
PNG
(US8802663, 8)
Show SMILES CC(C)Cn1cc(-c2nc(no2)-c2cc(F)ccc2F)c(n1)-c1ccccc1
Show InChI InChI=1S/C21H18F2N4O/c1-13(2)11-27-12-17(19(25-27)14-6-4-3-5-7-14)21-24-20(26-28-21)16-10-15(22)8-9-18(16)23/h3-10,12-13H,11H2,1-2H3
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139213
PNG
(US8889668, I63)
Show SMILES COc1ccc(F)cc1-c1noc(n1)-c1ccc(N2CCCCC2C)c(c1)C(F)(F)F
Show InChI InChI=1/C22H21F4N3O2/c1-13-5-3-4-10-29(13)18-8-6-14(11-17(18)22(24,25)26)21-27-20(28-31-21)16-12-15(23)7-9-19(16)30-2/h6-9,11-13H,3-5,10H2,1-2H3
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells wer...


US Patent US8889668 (2014)


BindingDB Entry DOI: 10.7270/Q2V123G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123459
PNG
(US8741923, 24)
Show SMILES COc1cc(ccc1-c1cscc1C)-c1nc(no1)-c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C21H16N4O2S/c1-12-10-28-11-17(12)16-5-3-14(8-19(16)26-2)21-23-20(25-27-21)13-4-6-18-15(7-13)9-22-24-18/h3-11H,1-2H3,(H,22,24)
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123453
PNG
(US8741923, 10)
Show SMILES CC1CCCCN1c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C24H25F3N4O/c1-15-4-2-3-11-31(15)21-8-7-18(13-20(21)24(25,26)27)23-29-22(30-32-23)17-6-5-16-9-10-28-14-19(16)12-17/h5-8,12-13,15,28H,2-4,9-11,14H2,1H3
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3 -45.2n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
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