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Patent code US9714221

Compile Data Set for Download or QSAR

Found 654 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
Estrogen receptor


(Homo sapiens (Human))
BDBM263892
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Oc1ccc2c(CCCC(c3ccc(cc3)N3CCCC3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C34H39FN2O2/c35-18-4-19-36-22-17-31(24-36)39-30-14-9-26(10-15-30)34-32(6-3-5-27-23-29(38)13-16-33(27)34)25-7-11-28(12-8-25)37-20-1-2-21-37/h7-16,23,31,38H,1-6,17-22,24H2/t31-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263706
PNG
(6-(2- chloro-4- ethoxy- phenyl)-5- [4-[(3S)-1- (3-...)
Show SMILES CCOc1ccc(c(Cl)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H35ClFNO3/c1-2-37-26-12-14-29(31(33)20-26)30-6-3-5-23-19-24(36)9-13-28(23)32(30)22-7-10-25(11-8-22)38-27-15-18-35(21-27)17-4-16-34/h7-14,19-20,27,36H,2-6,15-18,21H2,1H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263712
PNG
(6-(2,3- dihydro- 1,4- benzodioxin-6-yl)-5- [4-[(3S...)
Show SMILES Oc1ccc2c(CCCC(c3ccc4OCCOc4c3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C32H34FNO4/c33-14-2-15-34-16-13-27(21-34)38-26-9-5-22(6-10-26)32-28(4-1-3-23-19-25(35)8-11-29(23)32)24-7-12-30-31(20-24)37-18-17-36-30/h5-12,19-20,27,35H,1-4,13-18,21H2/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263860
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Cn1cnc2cc(ccc12)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H34FN3O2/c1-35-21-34-30-19-24(8-13-31(30)35)28-5-2-4-23-18-25(37)9-12-29(23)32(28)22-6-10-26(11-7-22)38-27-14-17-36(20-27)16-3-15-33/h6-13,18-19,21,27,37H,2-5,14-17,20H2,1H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263847
PNG
(6-(2,2-dimethylindolin-5-yl)-5-[4-[(3S)-1-(3-fluor...)
Show SMILES CC1(C)Cc2cc(ccc2N1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(cc2CCC1)C(O)=O
Show InChI InChI=1S/C35H39FN2O3/c1-35(2)21-27-20-25(10-14-32(27)37-35)30-6-3-5-24-19-26(34(39)40)9-13-31(24)33(30)23-7-11-28(12-8-23)41-29-15-18-38(22-29)17-4-16-36/h7-14,19-20,29,37H,3-6,15-18,21-22H2,1-2H3,(H,39,40)/t29-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263774
PNG
(US9714221, Example 108)
Show SMILES COc1ccc(cn1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H33FN2O3/c1-35-29-13-8-23(19-32-29)27-5-2-4-22-18-24(34)9-12-28(22)30(27)21-6-10-25(11-7-21)36-26-14-17-33(20-26)16-3-15-31/h6-13,18-19,26,34H,2-5,14-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263900
PNG
(6-[2,3- difluoro-4- (1-piperidyl)- phenyl]-5- [4-[...)
Show SMILES Oc1ccc2c(CCCC(c3ccc(N4CCCCC4)c(F)c3F)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C35H39F3N2O2/c36-17-5-18-39-21-16-28(23-39)42-27-11-8-24(9-12-27)33-29-13-10-26(41)22-25(29)6-4-7-30(33)31-14-15-32(35(38)34(31)37)40-19-2-1-3-20-40/h8-15,22,28,41H,1-7,16-21,23H2/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263707
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES COc1ccc(c(C)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H36FNO3/c1-22-19-27(36-2)12-14-29(22)31-6-3-5-24-20-25(35)9-13-30(24)32(31)23-7-10-26(11-8-23)37-28-15-18-34(21-28)17-4-16-33/h7-14,19-20,28,35H,3-6,15-18,21H2,1-2H3/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263748
PNG
(US9714221, Example 82)
Show SMILES CCOc1ccc(c(F)n1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)c(F)c2CCC1
Show InChI InChI=1S/C31H33F3N2O3/c1-2-38-28-14-12-26(31(34)35-28)23-5-3-6-25-24(11-13-27(37)30(25)33)29(23)20-7-9-21(10-8-20)39-22-15-18-36(19-22)17-4-16-32/h7-14,22,37H,2-6,15-19H2,1H3/t22-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263743
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES COc1cccc(c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H34FNO3/c1-35-27-7-2-5-24(20-27)29-8-3-6-23-19-25(34)11-14-30(23)31(29)22-9-12-26(13-10-22)36-28-15-18-33(21-28)17-4-16-32/h2,5,7,9-14,19-20,28,34H,3-4,6,8,15-18,21H2,1H3/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263755
PNG
(6-(2- chloro-4- methoxy- phenyl)-5- [4-[(3S)-1- (3...)
Show SMILES COc1ccc(c(Cl)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H33ClFNO3/c1-36-25-11-13-28(30(32)19-25)29-5-2-4-22-18-23(35)8-12-27(22)31(29)21-6-9-24(10-7-21)37-26-14-17-34(20-26)16-3-15-33/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263893
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Cc1nc2cc(ccc2o1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H33FN2O3/c1-21-34-30-19-24(8-13-31(30)37-21)28-5-2-4-23-18-25(36)9-12-29(23)32(28)22-6-10-26(11-7-22)38-27-14-17-35(20-27)16-3-15-33/h6-13,18-19,27,36H,2-5,14-17,20H2,1H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263719
PNG
(6-(1,3- benzoxazol- 5-yl)-5-[4- [(3S)-1-(3- fluoro...)
Show SMILES Oc1ccc2c(CCCC(c3ccc4ocnc4c3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C31H31FN2O3/c32-14-2-15-34-16-13-26(19-34)37-25-9-5-21(6-10-25)31-27(23-7-12-30-29(18-23)33-20-36-30)4-1-3-22-17-24(35)8-11-28(22)31/h5-12,17-18,20,26,35H,1-4,13-16,19H2/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263911
PNG
(US9714221, Example 207)
Show SMILES Oc1ccc2c(CCCC(C3=CCC(F)(F)CC3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C30H34F3NO2/c31-16-2-17-34-18-13-26(20-34)36-25-8-5-22(6-9-25)29-27(21-11-14-30(32,33)15-12-21)4-1-3-23-19-24(35)7-10-28(23)29/h5-11,19,26,35H,1-4,12-18,20H2/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263709
PNG
(6-(4- ethoxy-2- methyl- phenyl)-1- fluoro-5-[4- [(...)
Show SMILES CCOc1ccc(c(C)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)c(F)c2CCC1
Show InChI InChI=1S/C33H37F2NO3/c1-3-38-25-12-13-27(22(2)20-25)28-6-4-7-30-29(14-15-31(37)33(30)35)32(28)23-8-10-24(11-9-23)39-26-16-19-36(21-26)18-5-17-34/h8-15,20,26,37H,3-7,16-19,21H2,1-2H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263737
PNG
(6-(6- ethoxy-2- fluoro-3- pyridyl)-5- [4-[(3S)- 1-...)
Show SMILES CCOc1ccc(c(F)n1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H34F2N2O3/c1-2-37-29-14-13-28(31(33)34-29)27-6-3-5-22-19-23(36)9-12-26(22)30(27)21-7-10-24(11-8-21)38-25-15-18-35(20-25)17-4-16-32/h7-14,19,25,36H,2-6,15-18,20H2,1H3/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263764
PNG
(6-(2,2- dimethyl- 3H- benzo- furan-5-yl)-5- [4-[(3...)
Show SMILES CC1(C)Cc2cc(ccc2O1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C34H38FNO3/c1-34(2)21-26-19-25(9-14-32(26)39-34)30-6-3-5-24-20-27(37)10-13-31(24)33(30)23-7-11-28(12-8-23)38-29-15-18-36(22-29)17-4-16-35/h7-14,19-20,29,37H,3-6,15-18,21-22H2,1-2H3/t29-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263775
PNG
(US9714221, Example 109)
Show SMILES COc1cc(ccn1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H33FN2O3/c1-35-29-19-23(12-15-32-29)27-5-2-4-22-18-24(34)8-11-28(22)30(27)21-6-9-25(10-7-21)36-26-13-17-33(20-26)16-3-14-31/h6-12,15,18-19,26,34H,2-5,13-14,16-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263731
PNG
(5-[4-[(3S)-1-(3- fluoropropyl)- pyrrolidin-3- yl]o...)
Show SMILES COc1ccc(c(c1)C(F)(F)F)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H33F4NO3/c1-39-25-11-13-28(30(19-25)32(34,35)36)29-5-2-4-22-18-23(38)8-12-27(22)31(29)21-6-9-24(10-7-21)40-26-14-17-37(20-26)16-3-15-33/h6-13,18-19,26,38H,2-5,14-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263782
PNG
(6-[4- (difluoro- methoxy)-2- fluoro- phenyl]-5- [4...)
Show SMILES Oc1ccc2c(CCCC(c3ccc(OC(F)F)cc3F)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C31H31F4NO3/c32-14-2-15-36-16-13-25(19-36)38-23-8-5-20(6-9-23)30-26-11-7-22(37)17-21(26)3-1-4-28(30)27-12-10-24(18-29(27)33)39-31(34)35/h5-12,17-18,25,31,37H,1-4,13-16,19H2/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263691
PNG
(6- (benzofuran- 5-yl)-5- [4-[(3S)-1- (3- fluoropro...)
Show SMILES Oc1ccc2c(CCCC(c3ccc4occc4c3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C32H32FNO3/c33-15-2-16-34-17-13-28(21-34)37-27-9-5-22(6-10-27)32-29(24-7-12-31-25(19-24)14-18-36-31)4-1-3-23-20-26(35)8-11-30(23)32/h5-12,14,18-20,28,35H,1-4,13,15-17,21H2/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263740
PNG
(6-(3-ethoxy- phenyl)-5-[4- [(3S)-1-(3- fluoropropy...)
Show SMILES CCOc1cccc(c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H36FNO3/c1-2-36-28-8-3-6-25(21-28)30-9-4-7-24-20-26(35)12-15-31(24)32(30)23-10-13-27(14-11-23)37-29-16-19-34(22-29)18-5-17-33/h3,6,8,10-15,20-21,29,35H,2,4-5,7,9,16-19,22H2,1H3/t29-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263759
PNG
(6-(2,3- difluoro-4- methoxy- phenyl)-5- [4-[(3S)-1...)
Show SMILES COc1ccc(c(F)c1F)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H32F3NO3/c1-37-28-13-12-27(30(33)31(28)34)26-5-2-4-21-18-22(36)8-11-25(21)29(26)20-6-9-23(10-7-20)38-24-14-17-35(19-24)16-3-15-32/h6-13,18,24,36H,2-5,14-17,19H2,1H3/t24-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263692
PNG
(US9714221, Example 29)
Show SMILES COc1ccc(c(F)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H33F2NO3/c1-36-25-11-13-28(30(33)19-25)29-5-2-4-22-18-23(35)8-12-27(22)31(29)21-6-9-24(10-7-21)37-26-14-17-34(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263757
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES COc1cc(C)c(cn1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H35FN2O3/c1-21-17-30(36-2)33-19-29(21)28-6-3-5-23-18-24(35)9-12-27(23)31(28)22-7-10-25(11-8-22)37-26-13-16-34(20-26)15-4-14-32/h7-12,17-19,26,35H,3-6,13-16,20H2,1-2H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263850
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES OC(=O)c1ccc2c(CCCC(c3ccc(SC(F)(F)F)cc3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C32H31F4NO3S/c33-16-2-17-37-18-15-26(20-37)40-25-10-5-22(6-11-25)30-28(21-7-12-27(13-8-21)41-32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,26H,1-4,15-18,20H2,(H,38,39)/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263801
PNG
(6-(2,2- difluoro- 1,3- benzo- dioxol-5-yl)-5- [4-[...)
Show SMILES Oc1ccc2c(CCCC(c3ccc4OC(F)(F)Oc4c3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C31H30F3NO4/c32-14-2-15-35-16-13-25(19-35)37-24-9-5-20(6-10-24)30-26(4-1-3-21-17-23(36)8-11-27(21)30)22-7-12-28-29(18-22)39-31(33,34)38-28/h5-12,17-18,25,36H,1-4,13-16,19H2/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263806
PNG
(6-(6- ethoxy-4- methyl-3- pyridyl)-5- [4-[(3S)-1- ...)
Show SMILES CCOc1cc(C)c(cn1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H37FN2O3/c1-3-37-31-18-22(2)30(20-34-31)29-7-4-6-24-19-25(36)10-13-28(24)32(29)23-8-11-26(12-9-23)38-27-14-17-35(21-27)16-5-15-33/h8-13,18-20,27,36H,3-7,14-17,21H2,1-2H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263708
PNG
(US9714221, Example 45)
Show SMILES Cc1ccc(c(F)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)c(F)c2CCC1
Show InChI InChI=1S/C31H32F3NO2/c1-20-6-11-24(28(33)18-20)25-4-2-5-27-26(12-13-29(36)31(27)34)30(25)21-7-9-22(10-8-21)37-23-14-17-35(19-23)16-3-15-32/h6-13,18,23,36H,2-5,14-17,19H2,1H3/t23-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263834
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Cc1oncc1C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C28H31FN2O3/c1-19-27(17-30-34-19)26-5-2-4-21-16-22(32)8-11-25(21)28(26)20-6-9-23(10-7-20)33-24-12-15-31(18-24)14-3-13-29/h6-11,16-17,24,32H,2-5,12-15,18H2,1H3/t24-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263788
PNG
(6-(2- chloro-3- fluoro- phenyl)-1- fluoro-5-[4- [(...)
Show SMILES Oc1ccc2c(CCCC(c3cccc(F)c3Cl)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1F
Show InChI InChI=1S/C30H29ClF3NO2/c31-29-24(5-2-7-26(29)33)22-4-1-6-25-23(12-13-27(36)30(25)34)28(22)19-8-10-20(11-9-19)37-21-14-17-35(18-21)16-3-15-32/h2,5,7-13,21,36H,1,3-4,6,14-18H2/t21-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263697
PNG
(6-(6- ethoxy-3- pyridyl)-5- [4-[(3S)-1- (3- fluoro...)
Show SMILES CCOc1ccc(cn1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H35FN2O3/c1-2-36-30-14-9-24(20-33-30)28-6-3-5-23-19-25(35)10-13-29(23)31(28)22-7-11-26(12-8-22)37-27-15-18-34(21-27)17-4-16-32/h7-14,19-20,27,35H,2-6,15-18,21H2,1H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263723
PNG
(6-(2- chlorophenyl)- 5-[4- [(3S)-1-(3- fluoropropy...)
Show SMILES Oc1ccc2c(CCCC(c3ccccc3Cl)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C30H31ClFNO2/c31-29-8-2-1-6-27(29)28-7-3-5-22-19-23(34)11-14-26(22)30(28)21-9-12-24(13-10-21)35-25-15-18-33(20-25)17-4-16-32/h1-2,6,8-14,19,25,34H,3-5,7,15-18,20H2/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor alpha Y537S


(Homo sapiens (human))
BDBM263692
PNG
(US9714221, Example 29)
Show SMILES COc1ccc(c(F)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H33F2NO3/c1-36-25-11-13-28(30(33)19-25)29-5-2-4-22-18-23(35)8-12-27(22)31(29)21-6-9-24(10-7-21)37-26-14-17-34(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263710
PNG
(6-(2,4- dichloro- phenyl)-1- fluoro-5-[4- [(3S)-1-...)
Show SMILES Oc1ccc2c(CCCC(c3ccc(Cl)cc3Cl)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1F
Show InChI InChI=1S/C30H29Cl2F2NO2/c31-20-7-10-23(27(32)17-20)24-3-1-4-26-25(11-12-28(36)30(26)34)29(24)19-5-8-21(9-6-19)37-22-13-16-35(18-22)15-2-14-33/h5-12,17,22,36H,1-4,13-16,18H2/t22-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263674
PNG
(US9714221, Example 11)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H32FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-12-7-22(8-13-26)30-28(21-5-9-24(33)10-6-21)4-1-3-23-19-25(34)11-14-29(23)30/h5-14,19,27,33-34H,1-4,15-18,20H2/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263705
PNG
(6-(4- ethoxy-2- fluoro- phenyl)-5- [4-[(3S)-1- (3-...)
Show SMILES CCOc1ccc(c(F)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H35F2NO3/c1-2-37-26-12-14-29(31(34)20-26)30-6-3-5-23-19-24(36)9-13-28(23)32(30)22-7-10-25(11-8-22)38-27-15-18-35(21-27)17-4-16-33/h7-14,19-20,27,36H,2-6,15-18,21H2,1H3/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263907
PNG
(US9714221, Example 203)
Show SMILES Oc1ccc2c(CCCC(C3CCOCC3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C29H36FNO3/c30-14-2-15-31-16-11-26(20-31)34-25-8-5-22(6-9-25)29-27(21-12-17-33-18-13-21)4-1-3-23-19-24(32)7-10-28(23)29/h5-10,19,21,26,32H,1-4,11-18,20H2/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263669
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Oc1cccc(c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H32FNO3/c31-15-3-16-32-17-14-27(20-32)35-26-11-8-21(9-12-26)30-28(22-4-1-6-24(33)18-22)7-2-5-23-19-25(34)10-13-29(23)30/h1,4,6,8-13,18-19,27,33-34H,2-3,5,7,14-17,20H2/t27-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263694
PNG
(6-(2,3- dimethyl- phenyl)-5-[4- [(3S)-1-(3- fluoro...)
Show SMILES Cc1cccc(c1C)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H36FNO2/c1-22-6-3-8-29(23(22)2)31-9-4-7-25-20-26(35)12-15-30(25)32(31)24-10-13-27(14-11-24)36-28-16-19-34(21-28)18-5-17-33/h3,6,8,10-15,20,28,35H,4-5,7,9,16-19,21H2,1-2H3/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263717
PNG
(6-(4- ethoxy- 2,3- difluoro- phenyl)-5- [4-[(3S)-1...)
Show SMILES CCOc1ccc(c(F)c1F)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H34F3NO3/c1-2-38-29-14-13-28(31(34)32(29)35)27-6-3-5-22-19-23(37)9-12-26(22)30(27)21-7-10-24(11-8-21)39-25-15-18-36(20-25)17-4-16-33/h7-14,19,25,37H,2-6,15-18,20H2,1H3/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263843
PNG
(6-(6- ethoxy-5- fluoro-3- pyridyl)-5- [4-[(3S)-1- ...)
Show SMILES CCOc1ncc(cc1F)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H34F2N2O3/c1-2-37-31-29(33)18-23(19-34-31)27-6-3-5-22-17-24(36)9-12-28(22)30(27)21-7-10-25(11-8-21)38-26-13-16-35(20-26)15-4-14-32/h7-12,17-19,26,36H,2-6,13-16,20H2,1H3/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263896
PNG
(6-(2,1,3- benzothia- diazol-5-yl)- 5-[4-[(3S)- 1-(...)
Show SMILES Oc1ccc2c(CCCC(c3ccc4nsnc4c3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C30H30FN3O2S/c31-14-2-15-34-16-13-25(19-34)36-24-9-5-20(6-10-24)30-26(22-7-12-28-29(18-22)33-37-32-28)4-1-3-21-17-23(35)8-11-27(21)30/h5-12,17-18,25,35H,1-4,13-16,19H2/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263917
PNG
(6-(2-chloro-4-fluoro-phenyl)-1-fluoro-5-[4-[(3S)-1...)
Show SMILES OC(=O)c1ccc2c(CCCC(c3ccc(F)cc3Cl)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1F
Show InChI InChI=1S/C31H29ClF3NO3/c32-28-17-20(34)7-10-23(28)24-3-1-4-26-25(11-12-27(30(26)35)31(37)38)29(24)19-5-8-21(9-6-19)39-22-13-16-36(18-22)15-2-14-33/h5-12,17,22H,1-4,13-16,18H2,(H,37,38)/t22-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263673
PNG
(6-(2-fluoro- 4-hydroxy- phenyl)-5- [4-[(3S)-1- (3-...)
Show SMILES Oc1ccc(c(F)c1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H31F2NO3/c31-14-2-15-33-16-13-25(19-33)36-24-9-5-20(6-10-24)30-26-11-7-22(34)17-21(26)3-1-4-28(30)27-12-8-23(35)18-29(27)32/h5-12,17-18,25,34-35H,1-4,13-16,19H2/t25-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263683
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Oc1ccc2c(CCCC(c3cccc4[nH]ccc34)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C32H33FN2O2/c33-16-3-18-35-19-15-26(21-35)37-25-11-8-22(9-12-25)32-27-13-10-24(36)20-23(27)4-1-6-30(32)28-5-2-7-31-29(28)14-17-34-31/h2,5,7-14,17,20,26,34,36H,1,3-4,6,15-16,18-19,21H2/t26-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263724
PNG
(2-[5-[4- [(3S)-1-(3- fluoropropyl)- pyrrolidin-3- ...)
Show SMILES COc1ccc(c(c1)C#N)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C32H33FN2O3/c1-37-27-11-13-29(24(19-27)20-34)31-5-2-4-23-18-25(36)8-12-30(23)32(31)22-6-9-26(10-7-22)38-28-14-17-35(21-28)16-3-15-33/h6-13,18-19,28,36H,2-5,14-17,21H2,1H3/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263736
PNG
(US9714221, Example 70)
Show SMILES CC(=O)N1c2ccc(cc2CC1(C)C)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C36H41FN2O3/c1-24(40)39-34-15-10-27(20-28(34)22-36(39,2)3)32-7-4-6-26-21-29(41)11-14-33(26)35(32)25-8-12-30(13-9-25)42-31-16-19-38(23-31)18-5-17-37/h8-15,20-21,31,41H,4-7,16-19,22-23H2,1-3H3/t31-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263742
PNG
(US9714221, Example 76)
Show SMILES COc1ccc(cc1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C31H34FNO3/c1-35-26-11-6-22(7-12-26)29-5-2-4-24-20-25(34)10-15-30(24)31(29)23-8-13-27(14-9-23)36-28-16-19-33(21-28)18-3-17-32/h6-15,20,28,34H,2-5,16-19,21H2,1H3/t28-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM263770
PNG
(6-(2-fluoro- 6-methoxy- 3-pyridyl)- 5-[4-[(3S)- 1-...)
Show SMILES COc1ccc(c(F)n1)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
Show InChI InChI=1S/C30H32F2N2O3/c1-36-28-13-12-27(30(32)33-28)26-5-2-4-21-18-22(35)8-11-25(21)29(26)20-6-9-23(10-7-20)37-24-14-17-34(19-24)16-3-15-31/h6-13,18,24,35H,2-5,14-17,19H2,1H3/t24-/m0/s1
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SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


Citation and Details
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%