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Patent code US9512068

Compile Data Set for Download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258426
PNG
(US9512068, NDH4578)
Show SMILES CC(C)(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C29H32Cl2N2O3/c1-29(2,3)16-17-36-28(35)25(18-20-10-5-4-6-11-20)32-26(34)19-21-12-7-8-15-24(21)33-27-22(30)13-9-14-23(27)31/h4-15,25,33H,16-19H2,1-3H3,(H,32,34)/t25-/m0/s1
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UniChem
US Patent
n/an/a 1.31E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258427
PNG
(US9512068, NDH4591)
Show SMILES CC(C)[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H32Cl2N2O3/c1-16(2)22(24(31)32-14-13-25(3,4)5)29-21(30)15-17-9-6-7-12-20(17)28-23-18(26)10-8-11-19(23)27/h6-12,16,22,28H,13-15H2,1-5H3,(H,29,30)/t22-/m0/s1
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UniChem
US Patent
n/an/a 1.85E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258425
PNG
(US9512068, NDH4577)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C34H37ClN2O5/c1-22-27(28-20-26(41-5)15-16-30(28)37(22)32(39)24-11-13-25(35)14-12-24)21-31(38)36-29(19-23-9-7-6-8-10-23)33(40)42-18-17-34(2,3)4/h6-16,20,29H,17-19,21H2,1-5H3,(H,36,38)/t29-/m0/s1
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UniChem
US Patent
n/an/a 2.55E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258422
PNG
(US9512068, NDH4537)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C30H37ClN2O5/c1-18(2)27(29(36)38-15-14-30(4,5)6)32-26(34)17-23-19(3)33(25-13-12-22(37-7)16-24(23)25)28(35)20-8-10-21(31)11-9-20/h8-13,16,18,27H,14-15,17H2,1-7H3,(H,32,34)/t27-/m0/s1
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US Patent
n/an/a 3.29E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258424
PNG
(US9512068, NDH4576)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC(C)(C)C |r,w:10.11|
Show InChI InChI=1S/C28H39NO3/c1-20(2)18-23-12-14-24(15-13-23)21(3)26(30)29-25(19-22-10-8-7-9-11-22)27(31)32-17-16-28(4,5)6/h7-15,20-21,25H,16-19H2,1-6H3,(H,29,30)/t21?,25-/m0/s1
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US Patent
n/an/a 4.34E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258423
PNG
(US9512068, NDH4572)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C29H35NO4/c1-20(22-11-12-24-19-25(33-5)14-13-23(24)18-22)27(31)30-26(17-21-9-7-6-8-10-21)28(32)34-16-15-29(2,3)4/h6-14,18-20,26H,15-17H2,1-5H3,(H,30,31)/t20-,26-/m0/s1
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US Patent
n/an/a 4.77E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258431
PNG
(US9512068, NDH4615)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(=O)OCCC(C)(C)C)c2c1
Show InChI InChI=1S/C27H31ClN2O5/c1-17-21(15-24(31)29-16-25(32)35-13-12-27(2,3)4)22-14-20(34-5)10-11-23(22)30(17)26(33)18-6-8-19(28)9-7-18/h6-11,14H,12-13,15-16H2,1-5H3,(H,29,31)
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US Patent
n/an/a 6.63E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258428
PNG
(US9512068, NDH4595)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C |r,w:10.11|
Show InChI InChI=1S/C24H39NO3/c1-16(2)15-19-9-11-20(12-10-19)18(5)22(26)25-21(17(3)4)23(27)28-14-13-24(6,7)8/h9-12,16-18,21H,13-15H2,1-8H3,(H,25,26)/t18?,21-/m0/s1
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US Patent
n/an/a 8.91E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258435
PNG
(US9512068, NDH4628)
Show SMILES CC(C)(C)CCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C25H30Cl2N2O3/c1-25(2,3)13-15-32-24(31)21-12-7-14-29(21)22(30)16-17-8-4-5-11-20(17)28-23-18(26)9-6-10-19(23)27/h4-6,8-11,21,28H,7,12-16H2,1-3H3/t21-/m0/s1
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UniChem
US Patent
n/an/a 1.54E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258429
PNG
(US9512068, NDH4596)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H35NO4/c1-16(2)22(24(28)30-13-12-25(4,5)6)26-23(27)17(3)18-8-9-20-15-21(29-7)11-10-19(20)14-18/h8-11,14-17,22H,12-13H2,1-7H3,(H,26,27)/t17-,22-/m0/s1
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UniChem
US Patent
n/an/a 1.86E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258432
PNG
(US9512068, NDH4617)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N3CCC[C@H]3C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C30H35ClN2O5/c1-19-23(18-27(34)32-15-6-7-26(32)29(36)38-16-14-30(2,3)4)24-17-22(37-5)12-13-25(24)33(19)28(35)20-8-10-21(31)11-9-20/h8-13,17,26H,6-7,14-16,18H2,1-5H3/t26-/m0/s1
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US Patent
n/an/a>2.50E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258430
PNG
(US9512068, NDH4614)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCC(=O)OCCC(C)(C)C |w:10.11|
Show InChI InChI=1S/C21H33NO3/c1-15(2)13-17-7-9-18(10-8-17)16(3)20(24)22-14-19(23)25-12-11-21(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,22,24)
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US Patent
n/an/a 2.79E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258434
PNG
(US9512068, NDH4627)
Show SMILES CC(C)(C)CCOC(=O)CNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H26Cl2N2O3/c1-22(2,3)11-12-29-20(28)14-25-19(27)13-15-7-4-5-10-18(15)26-21-16(23)8-6-9-17(21)24/h4-10,26H,11-14H2,1-3H3,(H,25,27)
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US Patent
n/an/a>5.00E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258433
PNG
(US9512068, NDH4618)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H33NO4/c1-17(18-8-9-20-16-21(29-5)11-10-19(20)15-18)23(27)26-13-6-7-22(26)24(28)30-14-12-25(2,3)4/h8-11,15-17,22H,6-7,12-14H2,1-5H3/t17-,22-/m0/s1
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UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%