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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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n/an/a 3.80n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a 38n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a 1.50E+3n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a 1.80E+3n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

More data for this
Ligand-Target Pair
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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

More data for this
Ligand-Target Pair
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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a 2.10E+4n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a 1.00E+5n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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n/an/a>1.00E+5n/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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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TRUSTEES OF DARTMOUTH COLLEGE; THE REGENTS OF TE UNIVERSITY OF CALIFORNIA

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)

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