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Patent code US9688678

Compile Data Set for Download or QSAR
Found 37 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
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175037
PNG
(US9688678, 9A (+)-3-(2-ethoxy-3-pyridyl)-1-[(5-met...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1cccnc1OC)C#N |c:14,16|
Show InChI InChI=1S/C32H37N7O5S/c1-36-13-10-23(11-14-36)37-18-31(19-37)20-38(21-31)32(25-5-4-12-34-29(25)44-3)26-15-22(16-33)6-8-27(26)39(30(32)40)45(41,42)28-9-7-24(43-2)17-35-28/h4-9,12,15,17,23,26-27H,10-11,13-14,18-21H2,1-3H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175058
PNG
(US9688678, 19 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-3...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(CC2)C(C)C)C1 |c:14,16|
Show InChI InChI=1S/C37H46N6O6S/c1-6-49-33-11-8-28(47-4)18-31(33)37(42-23-36(24-42)21-41(22-36)27-13-15-40(16-14-27)25(2)3)30-17-26(19-38)7-10-32(30)43(35(37)44)50(45,46)34-12-9-29(48-5)20-39-34/h7-12,17-18,20,25,27,30,32H,6,13-16,21-24H2,1-5H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175056
PNG
(US9688678, 18 (+-)3-(2-methoxyphenyl)-1-[(5-methox...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1ccccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C33H38N6O5S/c1-36-14-12-24(13-15-36)37-19-32(20-37)21-38(22-32)33(26-6-4-5-7-29(26)44-3)27-16-23(17-34)8-10-28(27)39(31(33)40)45(41,42)30-11-9-25(43-2)18-35-30/h4-11,16,18,24,27-28H,12-15,19-22H2,1-3H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175057
PNG
(US9688678, 18A (+)-3-(2-methoxyphenyl)-1-[(5-metho...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1ccccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C33H38N6O5S/c1-36-14-12-24(13-15-36)37-19-32(20-37)21-38(22-32)33(26-6-4-5-7-29(26)44-3)27-16-23(17-34)8-10-28(27)39(31(33)40)45(41,42)30-11-9-25(43-2)18-35-30/h4-11,16,18,24,27-28H,12-15,19-22H2,1-3H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175054
PNG
(US9688678, 17 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)N2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C34H41N7O6S/c1-5-47-30-10-7-25(45-3)17-28(30)34(38-20-33(21-38)22-40(23-33)39-14-12-37(2)13-15-39)27-16-24(18-35)6-9-29(27)41(32(34)42)48(43,44)31-11-8-26(46-4)19-36-31/h6-11,16-17,19,27,29H,5,12-15,20-23H2,1-4H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175064
PNG
(US9688678, 25 (+)-3-(2-ethoxy-5-methoxy-phenyl)-1-...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCNC(C)C2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-31-10-7-26(45-3)16-29(31)35(40-21-34(22-40)19-39(20-34)25-12-13-37-23(2)14-25)28-15-24(17-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(46-4)18-38-32/h6-11,15-16,18,23,25,28,30,37H,5,12-14,19-22H2,1-4H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175039
PNG
(US9688678, 11 (+)-3-(2-ethoxy-5-methoxyphenyl)-1-(...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(CC2)C2COC2)C1 |c:14,16|
Show InChI InChI=1S/C37H44N6O7S/c1-4-50-28-6-9-33(48-3)31(16-28)37(42-23-36(24-42)21-41(22-36)26-11-13-40(14-12-26)27-19-49-20-27)30-15-25(17-38)5-8-32(30)43(35(37)44)51(45,46)34-10-7-29(47-2)18-39-34/h5-10,15-16,18,26-27,30,32H,4,11-14,19-24H2,1-3H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175055
PNG
(US9688678, 17B (+)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)N2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C34H41N7O6S/c1-5-47-30-10-7-25(45-3)17-28(30)34(38-20-33(21-38)22-40(23-33)39-14-12-37(2)13-15-39)27-16-24(18-35)6-9-29(27)41(32(34)42)48(43,44)31-11-8-26(46-4)19-36-31/h6-11,16-17,19,27,29H,5,12-15,20-23H2,1-4H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM174904
PNG
(US9688678, 1A (+)-3-(2-ethoxy-5-methoxy-phenyl)-1-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-26-7-10-31(46-4)29(17-26)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(45-3)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175212
PNG
(US9688678, 34 (3S)-1-[(5-chloro-2-pyridyl)sulfonyl...)
Show SMILES CCOc1ccc(OC)cc1[C@]1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(Cl)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |r,c:14,16|
Show InChI InChI=1S/C34H39ClN6O5S/c1-4-46-30-9-7-26(45-3)16-28(30)34(40-21-33(22-40)19-39(20-33)25-11-13-38(2)14-12-25)27-15-23(17-36)5-8-29(27)41(32(34)42)47(43,44)31-10-6-24(35)18-37-31/h5-10,15-16,18,25,27,29H,4,11-14,19-22H2,1-3H3/t27?,29?,34-/m0/s1
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175060
PNG
(US9688678, 21 (+-)-3-(2,5-dimethoxyphenyl)-1-[(5-m...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1cc(OC)ccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C34H40N6O6S/c1-37-13-11-24(12-14-37)38-19-33(20-38)21-39(22-33)34(28-16-25(44-2)6-9-30(28)46-4)27-15-23(17-35)5-8-29(27)40(32(34)41)47(42,43)31-10-7-26(45-3)18-36-31/h5-10,15-16,18,24,27,29H,11-14,19-22H2,1-4H3
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<1<-51.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175069
PNG
(US9688678, 30 (+-)-3-[2-(1,1-difluoroethyl)-3-pyri...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1cccnc1OC(C)(F)F)C#N |c:14,16|
Show InChI InChI=1S/C33H37F2N7O5S/c1-31(34,35)47-29-25(5-4-12-37-29)33(41-20-32(21-41)18-40(19-32)23-10-13-39(2)14-11-23)26-15-22(16-36)6-8-27(26)42(30(33)43)48(44,45)28-9-7-24(46-3)17-38-28/h4-9,12,15,17,23,26-27H,10-11,13-14,18-21H2,1-3H3
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 5.5 -47.1n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175211
PNG
(US9688678, 33 (3S)-3-(2-ethoxy-5-methoxy-phenyl)-3...)
Show SMILES CCOc1ccc(OC)cc1[C@]1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccccn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |r,c:14,16|
Show InChI InChI=1S/C34H40N6O5S/c1-4-45-30-11-9-26(44-3)18-28(30)34(39-22-33(23-39)20-38(21-33)25-12-15-37(2)16-13-25)27-17-24(19-35)8-10-29(27)40(32(34)41)46(42,43)31-7-5-6-14-36-31/h5-11,14,17-18,25,27,29H,4,12-13,15-16,20-23H2,1-3H3/t27?,29?,34-/m0/s1
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AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175034
PNG
(US9688678, 7 (+-)-3-(2-ethoxy-4-fluoro-phenyl)-1-[...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1ccc(F)cc1OC)C#N |c:14,16|
Show InChI InChI=1S/C33H37FN6O5S/c1-37-12-10-24(11-13-37)38-18-32(19-38)20-39(21-32)33(26-7-5-23(34)15-29(26)45-3)27-14-22(16-35)4-8-28(27)40(31(33)41)46(42,43)30-9-6-25(44-2)17-36-30/h4-9,14-15,17,24,27-28H,10-13,18-21H2,1-3H3
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 5.5 -47.1n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175068
PNG
(US9688678, 29 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=CC(=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-31-10-7-26(45-3)17-29(31)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-9-6-24(18-36)16-30(28)41(33(35)42)48(43,44)32-11-8-27(46-4)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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 5.5 -47.1n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM174900
PNG
(US9688678, 1 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-26-7-10-31(46-4)29(17-26)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(45-3)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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 5.5 -47.1n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175067
PNG
(US9688678, 28 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)N2CCN(CC2)C2COC2)C1 |c:14,16|
Show InChI InChI=1S/C36H43N7O7S/c1-4-50-32-9-6-27(47-2)16-30(32)36(40-21-35(22-40)23-42(24-35)41-13-11-39(12-14-41)26-19-49-20-26)29-15-25(17-37)5-8-31(29)43(34(36)44)51(45,46)33-10-7-28(48-3)18-38-33/h5-10,15-16,18,26,29,31H,4,11-14,19-24H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175061
PNG
(US9688678, 22 (+-)-3-(2-methoxy-3-pyridyl)-1-[(5-m...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1cccnc1OC)C#N |c:14,16|
Show InChI InChI=1S/C32H37N7O5S/c1-36-13-10-23(11-14-36)37-18-31(19-37)20-38(21-31)32(25-5-4-12-34-29(25)44-3)26-15-22(16-33)6-8-27(26)39(30(32)40)45(41,42)28-9-7-24(43-2)17-35-28/h4-9,12,15,17,23,26-27H,10-11,13-14,18-21H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175036
PNG
(US9688678, 9 (+-)-3-(2-ethoxy-3-pyridyl)-1-[(5-met...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1cccnc1OC)C#N |c:14,16|
Show InChI InChI=1S/C32H37N7O5S/c1-36-13-10-23(11-14-36)37-18-31(19-37)20-38(21-31)32(25-5-4-12-34-29(25)44-3)26-15-22(16-33)6-8-27(26)39(30(32)40)45(41,42)28-9-7-24(43-2)17-35-28/h4-9,12,15,17,23,26-27H,10-11,13-14,18-21H2,1-3H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175035
PNG
(US9688678, 8 (+-)-3-(2-ethoxyphenyl)-1-[(5-methoxy...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(C)CC3)C2)(C1=O)c1ccccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C33H38N6O5S/c1-36-14-12-24(13-15-36)37-19-32(20-37)21-38(22-32)33(26-6-4-5-7-29(26)44-3)27-16-23(17-34)8-10-28(27)39(31(33)40)45(41,42)30-11-9-25(43-2)18-35-30/h4-11,16,18,24,27-28H,12-15,19-22H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175074
PNG
(US9688678, 31 (3S)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1[C@]1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)nc1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |r,c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-31-10-7-26(45-3)17-29(31)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)27-8-11-32(46-4)37-19-27/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3/t28?,30?,35-/m0/s1
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175066
PNG
(US9688678, 27 (+-)-3-(2-ethoxy-3-pyridyl)-1-[(5-me...)
Show SMILES CCOc1ncccc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)N2CCN(C)CC2)C1 |c:12,14|
Show InChI InChI=1S/C32H38N8O5S/c1-4-45-29-25(6-5-11-34-29)32(37-19-31(20-37)21-39(22-31)38-14-12-36(2)13-15-38)26-16-23(17-33)7-9-27(26)40(30(32)41)46(42,43)28-10-8-24(44-3)18-35-28/h5-11,16,18,26-27H,4,12-15,19-22H2,1-3H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175038
PNG
(US9688678, 10 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(CC2)C2COC2)C1 |c:14,16|
Show InChI InChI=1S/C37H44N6O7S/c1-4-50-28-6-9-33(48-3)31(16-28)37(42-23-36(24-42)21-41(22-36)26-11-13-40(14-12-26)27-19-49-20-27)30-15-25(17-38)5-8-32(30)43(35(37)44)51(45,46)34-10-7-29(47-2)18-39-34/h5-10,15-16,18,26-27,30,32H,4,11-14,19-24H2,1-3H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175059
PNG
(US9688678, 20 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-3...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-26-7-10-31(46-4)29(17-26)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(45-3)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175062
PNG
(US9688678, 23 (+)-3-(2-methoxyphenyl)-1-[(5-methox...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)C3CCN(CC3)C3COC3)C2)(C1=O)c1ccccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C35H40N6O6S/c1-45-27-8-10-32(37-17-27)48(43,44)41-30-9-7-24(16-36)15-29(30)35(33(41)42,28-5-3-4-6-31(28)46-2)40-22-34(23-40)20-39(21-34)25-11-13-38(14-12-25)26-18-47-19-26/h3-10,15,17,25-26,29-30H,11-14,18-23H2,1-2H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175065
PNG
(US9688678, 26 (+-)-3-(2-methoxyphenyl)-1-[(5-metho...)
Show SMILES COc1ccc(nc1)S(=O)(=O)N1C2C=CC(=CC2C(N2CC3(CN(C3)N3CCN(C)CC3)C2)(C1=O)c1ccccc1OC)C#N |c:14,16|
Show InChI InChI=1S/C32H37N7O5S/c1-35-12-14-37(15-13-35)38-21-31(22-38)19-36(20-31)32(25-6-4-5-7-28(25)44-3)26-16-23(17-33)8-10-27(26)39(30(32)40)45(41,42)29-11-9-24(43-2)18-34-29/h4-11,16,18,26-27H,12-15,19-22H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175032
PNG
(US9688678, 5 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cc1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C36H43N5O6S/c1-5-47-28-9-13-33(46-4)31(19-28)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)30-18-25(20-37)6-12-32(30)41(34(36)42)48(43,44)29-10-7-27(45-3)8-11-29/h6-13,18-19,26,30,32H,5,14-17,21-24H2,1-4H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175063
PNG
(US9688678, 24 (+)-1-(2,4-dimethoxyphenyl)sulfonyl-...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cc1OC)C#N)N1CC2(CN(C2)C2CCNC(C)C2)C1 |c:14,16|
Show InChI InChI=1S/C37H45N5O7S/c1-6-49-32-11-8-27(46-3)17-30(32)37(41-22-36(23-41)20-40(21-36)26-13-14-39-24(2)15-26)29-16-25(19-38)7-10-31(29)42(35(37)43)50(44,45)34-12-9-28(47-4)18-33(34)48-5/h7-12,16-18,24,26,29,31,39H,6,13-15,20-23H2,1-5H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM174970
PNG
(US9688678, 3 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-3-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1cccc2cccnc12)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C38H42N6O5S/c1-4-49-29-11-13-33(48-3)31(20-29)38(43-24-37(25-43)22-42(23-37)28-14-17-41(2)18-15-28)30-19-26(21-39)10-12-32(30)44(36(38)45)50(46,47)34-9-5-7-27-8-6-16-40-35(27)34/h5-13,16,19-20,28,30,32H,4,14-15,17-18,22-25H2,1-3H3
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Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175053
PNG
(US9688678, 16 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1cc(F)ccn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C34H39FN6O5S/c1-4-46-30-8-6-26(45-3)17-28(30)34(40-21-33(22-40)19-39(20-33)25-10-13-38(2)14-11-25)27-15-23(18-36)5-7-29(27)41(32(34)42)47(43,44)31-16-24(35)9-12-37-31/h5-9,12,15-17,25,27,29H,4,10-11,13-14,19-22H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175052
PNG
(US9688678, 15 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-3...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-26-7-10-31(46-4)29(17-26)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(45-3)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175048
PNG
(US9688678, 14 (+-)-1-(4-cyanophenyl)sulfonyl-3-(2-...)
Show SMILES CCOc1ccc(OC)cc1C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1cc(ccn1)C#N)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H39N7O5S/c1-4-47-31-8-6-27(46-3)17-29(31)35(41-22-34(23-41)20-40(21-34)26-10-13-39(2)14-11-26)28-15-24(18-36)5-7-30(28)42(33(35)43)48(44,45)32-16-25(19-37)9-12-38-32/h5-9,12,15-17,26,28,30H,4,10-11,13-14,20-23H2,1-3H3
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US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175032
PNG
(US9688678, 5 (+-)-3-(2-ethoxy-5-methoxy-phenyl)-1-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cc1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C36H43N5O6S/c1-5-47-28-9-13-33(46-4)31(19-28)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)30-18-25(20-37)6-12-32(30)41(34(36)42)48(43,44)29-10-7-27(45-3)8-11-29/h6-13,18-19,26,30,32H,5,14-17,21-24H2,1-4H3
UniProtKB/SwissProt

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UniChem
US Patent
 55 -41.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175210
PNG
(US9688678, 32 (3S)-3-(2-ethoxy-5-methoxy-phenyl)-1...)
Show SMILES CCOc1ccc(OC)cc1[C@]1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1cccc(OC)n1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |r,c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-30-12-10-26(45-3)18-28(30)35(40-22-34(23-40)20-39(21-34)25-13-15-38(2)16-14-25)27-17-24(19-36)9-11-29(27)41(33(35)42)48(43,44)32-8-6-7-31(37-32)46-4/h6-12,17-18,25,27,29H,5,13-16,20-23H2,1-4H3/t27?,29?,35-/m0/s1
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 55 -41.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM175040
PNG
(US9688678, 12 (+-)-3-(2-ethoxy-3-pyridyl)-1-(4-met...)
Show SMILES CCOc1cnc(OCC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1cc(OC)ccn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:15,17|
Show InChI InChI=1S/C35H43N7O6S/c1-5-47-27-16-29(32(38-19-27)48-6-2)35(41-22-34(23-41)20-40(21-34)25-10-13-39(3)14-11-25)28-15-24(18-36)7-8-30(28)42(33(35)43)49(44,45)31-17-26(46-4)9-12-37-31/h7-9,12,15-17,19,25,28,30H,5-6,10-11,13-14,20-23H2,1-4H3
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 55 -41.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM174968
PNG
(US9688678, 1B (−)-3-(2-ethoxy-5-methoxy-phen...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cn1)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C35H42N6O6S/c1-5-47-26-7-10-31(46-4)29(17-26)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)32-11-8-27(45-3)19-37-32/h6-11,16-17,19,25,28,30H,5,12-15,20-23H2,1-4H3
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UniChem
US Patent
 55 -41.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM174969
PNG
(US9688678, 2 (+-)-1-(2,4-dimethoxyphenyl)sulfonyl-...)
Show SMILES CCOc1ccc(OC)c(c1)C1(C2C=C(C=CC2N(C1=O)S(=O)(=O)c1ccc(OC)cc1OC)C#N)N1CC2(CN(C2)C2CCN(C)CC2)C1 |c:14,16|
Show InChI InChI=1S/C37H45N5O7S/c1-6-49-28-8-11-32(47-4)30(18-28)37(41-23-36(24-41)21-40(22-36)26-13-15-39(2)16-14-26)29-17-25(20-38)7-10-31(29)42(35(37)43)50(44,45)34-12-9-27(46-3)19-33(34)48-5/h7-12,17-19,26,29,31H,6,13-16,21-24H2,1-5H3
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UniChem
US Patent
 55 -41.4n/an/an/an/an/a7.425



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)). The incu...

US Patent US9688678 (2017)


BindingDB Entry DOI: 10.7270/Q2SN0740
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%