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PubMed code 9733491

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Prothrombin


(Homo sapiens (Human))		BDBM50066770
PNG
((3R,6S,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15-,16-/m0/s1
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 111n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
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 145n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066769
PNG
((3R,6R,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17+,19+/m1/s1
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 751n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066768
PNG
((3R,6S,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17-,19-/m0/s1
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 1.45E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066769
PNG
((3R,6R,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17+,19+/m1/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066773
PNG
((3R,6S,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C13H24N6O2S/c14-8-3-4-10-19(12(8)21)9(7-22-10)11(20)17-5-1-2-6-18-13(15)16/h8-10H,1-7,14H2,(H,17,20)(H4,15,16,18)/t8-,9-,10-/m0/s1
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 3.58E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066771
PNG
((3R,6S,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCNC(N)=N
Show InChI InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8-,9-/m0/s1
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 5.10E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
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 5.10E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066767
PNG
((3R,6R,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C13H24N6O2S/c14-8-3-4-10-19(12(8)21)9(7-22-10)11(20)17-5-1-2-6-18-13(15)16/h8-10H,1-7,14H2,(H,17,20)(H4,15,16,18)/t8-,9+,10+/m1/s1
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 5.36E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50066769
PNG
((3R,6R,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17+,19+/m1/s1
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 6.78E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066770
PNG
((3R,6S,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15-,16-/m0/s1
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 7.90E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066772
PNG
((3R,6R,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCNC(N)=N
Show InChI InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8+,9+/m1/s1
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 1.03E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066771
PNG
((3R,6S,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCNC(N)=N
Show InChI InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8-,9-/m0/s1
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 1.33E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50066768
PNG
((3R,6S,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17-,19-/m0/s1
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 1.78E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066773
PNG
((3R,6S,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C13H24N6O2S/c14-8-3-4-10-19(12(8)21)9(7-22-10)11(20)17-5-1-2-6-18-13(15)16/h8-10H,1-7,14H2,(H,17,20)(H4,15,16,18)/t8-,9-,10-/m0/s1
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 1.95E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066768
PNG
((3R,6S,8aS)-6-(Naphthalene-1-sulfonylamino)-5-oxo-...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N12
Show InChI InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17-,19-/m0/s1
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 1.96E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50066772
PNG
((3R,6R,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCNC(N)=N
Show InChI InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8+,9+/m1/s1
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 2.51E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
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 2.60E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50066771
PNG
((3R,6S,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCNC(N)=N
Show InChI InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8-,9-/m0/s1
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>3.37E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50066770
PNG
((3R,6S,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15-,16-/m0/s1
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>3.37E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066767
PNG
((3R,6R,8aS)-6-Amino-5-oxo-hexahydro-thiazolo[3,2-a...)
Show SMILES N[C@@H]1CC[C@@H]2SC[C@H](N2C1=O)C(=O)NCCCCNC(N)=N
Show InChI InChI=1S/C13H24N6O2S/c14-8-3-4-10-19(12(8)21)9(7-22-10)11(20)17-5-1-2-6-18-13(15)16/h8-10H,1-7,14H2,(H,17,20)(H4,15,16,18)/t8-,9+,10+/m1/s1
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 6.24E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.

J Med Chem 41: 3664-74 (1998)


Article DOI: 10.1021/jm981013e
BindingDB Entry DOI: 10.7270/Q22R3QSZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%