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Patent code US10322118

Compile Data Set for Download or QSAR
Found 24 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
Epoxide hydratase


(Homo sapiens (Human))		BDBM398054
PNG
(US10322118, Urea-Based Scaffold Entry 1)
Show SMILES CCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))		BDBM50327827
PNG
(1-(4-Nitrophenyl)-3-(1-propionylpiperidin-4-yl)ure...)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H20N4O4/c1-2-14(20)18-9-7-12(8-10-18)17-15(21)16-11-3-5-13(6-4-11)19(22)23/h3-6,12H,2,7-10H2,1H3,(H2,16,17,21)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398056
PNG
(US10322118, Urea-Based Scaffold Entry 4)
Show SMILES Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H8Cl2F2N2O2/c15-7-4-8(16)6-9(5-7)19-14(22)20-13(21)12-10(17)2-1-3-11(12)18/h1-6H,(H2,19,20,21,22)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398055
PNG
(US10322118, Urea-Based Scaffold Entry 3)
Show SMILES Cc1cc(C)cc(NC(=O)NC(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C16H14F2N2O2/c1-9-6-10(2)8-11(7-9)19-16(22)20-15(21)14-12(17)4-3-5-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM50385105
PNG
(CHEMBL2035874 | US10322118, Entry 8b)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM18864
PNG
(3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]pr...)
Show SMILES OC(=O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398043
PNG
(US10322118, Entry 1)
Show SMILES OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398047
PNG
(US10322118, Entry 5)
Show SMILES NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))		BDBM398060
PNG
(US10322118, Urea-Based Scaffold Entry 8)
Show SMILES CCCCCCCCCCCCS(C)(=O)=O
Show InChI InChI=1S/C13H28O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2,14)15/h3-13H2,1-2H3
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM50327827
PNG
(1-(4-Nitrophenyl)-3-(1-propionylpiperidin-4-yl)ure...)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H20N4O4/c1-2-14(20)18-9-7-12(8-10-18)17-15(21)16-11-3-5-13(6-4-11)19(22)23/h3-6,12H,2,7-10H2,1H3,(H2,16,17,21)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398046
PNG
(US10322118, Entry 4)
Show SMILES NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Show InChI InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM50334276
PNG
(4-phenoxyaniline | CHEMBL249550 | US10322118, Entr...)
Show SMILES Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398057
PNG
(US10322118, Urea-Based Scaffold Entry 5)
Show SMILES Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1Br
Show InChI InChI=1S/C15H11BrF2N2O2/c1-8-7-9(5-6-10(8)16)19-15(22)20-14(21)13-11(17)3-2-4-12(13)18/h2-7H,1H3,(H2,19,20,21,22)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398059
PNG
(US10322118, Urea-Based Scaffold Entry 7)
Show SMILES CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClF2N2O2/c1-20(10-7-5-9(16)6-8-10)15(22)19-14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398048
PNG
(US10322118, Entry 6)
Show SMILES NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398058
PNG
(US10322118, Urea-Based Scaffold Entry 6)
Show SMILES Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H8ClF5N2O2/c16-9-5-4-7(6-8(9)15(19,20)21)22-14(25)23-13(24)12-10(17)2-1-3-11(12)18/h1-6H,(H2,22,23,24,25)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM50060966
PNG
(4-Phenoxy-benzoic acid | CHEMBL107518 | US10322118...)
Show SMILES OC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398051
PNG
(US10322118, Entry 9)
Show SMILES Oc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398045
PNG
(US10322118, Entry 3)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Show InChI InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)
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Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))		BDBM398054
PNG
(US10322118, Urea-Based Scaffold Entry 1)
Show SMILES CCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
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US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Article
US Patent
n/an/a 1.00E+5n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...

US Patent US10322118 (2019)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2KW5JC9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%