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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'firuzi' and Initial = 'o'   
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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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 0.680n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE assessed as inhibition constant using acetylthiocholine iodide as substrate by Cornish-Bowden plot an...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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 0.940n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE assessed as dissociation constant for protein-substrate-compound complex using acetylthiocholine iodi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456669
PNG
(CHEMBL4203158)
Show SMILES Cc1cccc2nc(c(NC3CCCCC3)n12)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C31H32N4O3/c1-21-9-7-14-27-33-28(29(35(21)27)32-23-10-3-2-4-11-23)22-15-17-24(18-16-22)38-20-8-19-34-30(36)25-12-5-6-13-26(25)31(34)37/h5-7,9,12-18,23,32H,2-4,8,10-11,19-20H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456675
PNG
(CHEMBL4212743)
Show SMILES COc1cc(ccc1OCCCN1C(=O)c2ccccc2C1=O)-c1nc2ccc(Cl)cn2c1NC(C)(C)C
Show InChI InChI=1S/C29H29ClN4O4/c1-29(2,3)32-26-25(31-24-13-11-19(30)17-34(24)26)18-10-12-22(23(16-18)37-4)38-15-7-14-33-27(35)20-8-5-6-9-21(20)28(33)36/h5-6,8-13,16-17,32H,7,14-15H2,1-4H3
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 2.10n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456672
PNG
(CHEMBL4211862)
Show SMILES Cc1cccn2c(NC3CCCCC3)c(nc12)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C31H32N4O3/c1-21-9-7-18-34-28(21)33-27(29(34)32-23-10-3-2-4-11-23)22-14-16-24(17-15-22)38-20-8-19-35-30(36)25-12-5-6-13-26(25)31(35)37/h5-7,9,12-18,23,32H,2-4,8,10-11,19-20H2,1H3
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 2.60n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456670
PNG
(CHEMBL4210406)
Show SMILES Cc1ccc2nc(c(NC3CCCCC3)n2c1)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C31H32N4O3/c1-21-12-17-27-33-28(29(35(27)20-21)32-23-8-3-2-4-9-23)22-13-15-24(16-14-22)38-19-7-18-34-30(36)25-10-5-6-11-26(25)31(34)37/h5-6,10-17,20,23,32H,2-4,7-9,18-19H2,1H3
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 2.70n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456677
PNG
(CHEMBL4214810)
Show SMILES COc1cc(ccc1OCCCN1C(=O)c2ccccc2C1=O)-c1nc2ccccn2c1NC1CCCCC1
Show InChI InChI=1S/C31H32N4O4/c1-38-26-20-21(28-29(32-22-10-3-2-4-11-22)34-17-8-7-14-27(34)33-28)15-16-25(26)39-19-9-18-35-30(36)23-12-5-6-13-24(23)31(35)37/h5-8,12-17,20,22,32H,2-4,9-11,18-19H2,1H3
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 2.80n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456671
PNG
(CHEMBL4215348)
Show SMILES Cc1ccn2c(NC3CCCCC3)c(nc2c1)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C31H32N4O3/c1-21-16-18-34-27(20-21)33-28(29(34)32-23-8-3-2-4-9-23)22-12-14-24(15-13-22)38-19-7-17-35-30(36)25-10-5-6-11-26(25)31(35)37/h5-6,10-16,18,20,23,32H,2-4,7-9,17,19H2,1H3
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 4.40n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456678
PNG
(CHEMBL4205452)
Show SMILES Brc1ccc2nc(c(NC3CCCCC3)n2c1)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C30H29BrN4O3/c31-21-13-16-26-33-27(28(35(26)19-21)32-22-7-2-1-3-8-22)20-11-14-23(15-12-20)38-18-6-17-34-29(36)24-9-4-5-10-25(24)30(34)37/h4-5,9-16,19,22,32H,1-3,6-8,17-18H2
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 4.5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456673
PNG
(CHEMBL4213285)
Show SMILES Clc1ccc2nc(c(NC3CCCCC3)n2c1)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C30H29ClN4O3/c31-21-13-16-26-33-27(28(35(26)19-21)32-22-7-2-1-3-8-22)20-11-14-23(15-12-20)38-18-6-17-34-29(36)24-9-4-5-10-25(24)30(34)37/h4-5,9-16,19,22,32H,1-3,6-8,17-18H2
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 4.60n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456680
PNG
(CHEMBL4208354)
Show SMILES COc1cc(ccc1OCCCN1C(=O)c2ccccc2C1=O)-c1nc2ccc(Cl)cn2c1NC1CCCCC1
Show InChI InChI=1S/C31H31ClN4O4/c1-39-26-18-20(28-29(33-22-8-3-2-4-9-22)36-19-21(32)13-15-27(36)34-28)12-14-25(26)40-17-7-16-35-30(37)23-10-5-6-11-24(23)31(35)38/h5-6,10-15,18-19,22,33H,2-4,7-9,16-17H2,1H3
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 5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456676
PNG
(CHEMBL4217172)
Show SMILES COc1cc(ccc1OCCCN1C(=O)c2ccccc2C1=O)-c1nc2ccc(Br)cn2c1NC1CCCCC1
Show InChI InChI=1S/C31H31BrN4O4/c1-39-26-18-20(28-29(33-22-8-3-2-4-9-22)36-19-21(32)13-15-27(36)34-28)12-14-25(26)40-17-7-16-35-30(37)23-10-5-6-11-24(23)31(35)38/h5-6,10-15,18-19,22,33H,2-4,7-9,16-17H2,1H3
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 10n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456668
PNG
(CHEMBL4204959)
Show SMILES COc1cc(ccc1OCCCN1C(=O)c2ccccc2C1=O)-c1nc2ccc(Br)cn2c1NC(C)(C)C
Show InChI InChI=1S/C29H29BrN4O4/c1-29(2,3)32-26-25(31-24-13-11-19(30)17-34(24)26)18-10-12-22(23(16-18)37-4)38-15-7-14-33-27(35)20-8-5-6-9-21(20)28(33)36/h5-6,8-13,16-17,32H,7,14-15H2,1-4H3
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 15n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456679
PNG
(CHEMBL4206975)
Show SMILES Cc1ccn2c(NC(C)(C)C)c(nc2c1)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C29H30N4O3/c1-19-14-16-32-24(18-19)30-25(26(32)31-29(2,3)4)20-10-12-21(13-11-20)36-17-7-15-33-27(34)22-8-5-6-9-23(22)28(33)35/h5-6,8-14,16,18,31H,7,15,17H2,1-4H3
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 20n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456674
PNG
(CHEMBL4217695)
Show SMILES CC(C)(C)Nc1c(nc2ccc(Cl)cn12)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C28H27ClN4O3/c1-28(2,3)31-25-24(30-23-14-11-19(29)17-33(23)25)18-9-12-20(13-10-18)36-16-6-15-32-26(34)21-7-4-5-8-22(21)27(32)35/h4-5,7-14,17,31H,6,15-16H2,1-3H3
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 31n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456667
PNG
(CHEMBL4206562)
Show SMILES O=C1N(CCCOc2ccc(cc2)-c2nc3ccccn3c2NC2CCCCC2)C(=O)c2ccccc12
Show InChI InChI=1S/C30H30N4O3/c35-29-24-11-4-5-12-25(24)30(36)34(29)19-8-20-37-23-16-14-21(15-17-23)27-28(31-22-9-2-1-3-10-22)33-18-7-6-13-26(33)32-27/h4-7,11-18,22,31H,1-3,8-10,19-20H2
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 105n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50456681
PNG
(CHEMBL4209831)
Show SMILES CC(C)(C)Nc1c(nc2ccc(Br)cn12)-c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C28H27BrN4O3/c1-28(2,3)31-25-24(30-23-14-11-19(29)17-33(23)25)18-9-12-20(13-10-18)36-16-6-15-32-26(34)21-7-4-5-8-22(21)27(32)35/h4-5,7-14,17,31H,6,15-16H2,1-3H3
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 209n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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n/an/a 0.770n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556958
PNG
(CHEMBL4744528)
Show SMILES COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4CC(C3)c3c(N)c5ccc(Cl)cc5nc3C4)nn2)ccc1O |t:17,TLB:33:34:20:22.18.17,THB:24:23:20:22.18.17|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556953
PNG
(CHEMBL4748114)
Show SMILES COc1cc(CNC(=O)CCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556954
PNG
(CHEMBL4782921)
Show SMILES COc1cc(CNC(=O)CCCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:36,TLB:25:24:21:36.33.34,THB:18:19:21:36.33.34|
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494043
PNG
(CHEMBL2443369)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](C)CN[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C40H63N9O13/c1-20(2)16-27(46-38(59)28(18-30(42)50)47-39(60)33(21(3)4)49-35(56)25(41)12-14-31(51)52)37(58)44-22(5)19-43-23(6)34(55)45-26(13-15-32(53)54)36(57)48-29(40(61)62)17-24-10-8-7-9-11-24/h7-11,20-23,25-29,33,43H,12-19,41H2,1-6H3,(H2,42,50)(H,44,58)(H,45,55)(H,46,59)(H,47,60)(H,48,57)(H,49,56)(H,51,52)(H,53,54)(H,61,62)/t22-,23-,25-,26-,27-,28-,29-,33-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Shiraz University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 6893-909 (2013)


Article DOI: 10.1016/j.bmc.2013.09.033
BindingDB Entry DOI: 10.7270/Q2HQ42V2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556956
PNG
(CHEMBL4741162)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556951
PNG
(CHEMBL4788434)
Show SMILES COc1cc(CNC(=O)CCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556950
PNG
(CHEMBL4743210)
Show SMILES COc1cc(CNC(=O)CCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:32,TLB:21:20:17:32.29.30,THB:14:15:17:32.29.30|
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556957
PNG
(CHEMBL4794769)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:37,TLB:26:25:22:37.34.35,THB:19:20:22:37.34.35|
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556958
PNG
(CHEMBL4744528)
Show SMILES COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4CC(C3)c3c(N)c5ccc(Cl)cc5nc3C4)nn2)ccc1O |t:17,TLB:33:34:20:22.18.17,THB:24:23:20:22.18.17|
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...

Eur J Med Chem 138: 729-737 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.040
BindingDB Entry DOI: 10.7270/Q2NC63S4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Shiraz University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate inc...

Eur J Med Chem 141: 690-702 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.057
BindingDB Entry DOI: 10.7270/Q2DJ5J45
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50556955
PNG
(CHEMBL4782267)
Show SMILES COc1cc(CNC(=O)c2ccc(CNc3c4C5CC(Cc4nc4cc(Cl)ccc34)C=C(C)C5)cc2)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556954
PNG
(CHEMBL4782921)
Show SMILES COc1cc(CNC(=O)CCCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:36,TLB:25:24:21:36.33.34,THB:18:19:21:36.33.34|
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556953
PNG
(CHEMBL4748114)
Show SMILES COc1cc(CNC(=O)CCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556950
PNG
(CHEMBL4743210)
Show SMILES COc1cc(CNC(=O)CCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:32,TLB:21:20:17:32.29.30,THB:14:15:17:32.29.30|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556957
PNG
(CHEMBL4794769)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:37,TLB:26:25:22:37.34.35,THB:19:20:22:37.34.35|
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556951
PNG
(CHEMBL4788434)
Show SMILES COc1cc(CNC(=O)CCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556956
PNG
(CHEMBL4741162)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\CNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:35,TLB:24:23:20:35.32.33,THB:17:18:20:35.32.33|
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432316
PNG
(CHEMBL2347874)
Show SMILES Brc1ccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C36H30BrN5O4/c37-25-14-15-31(41-19-16-40(17-20-41)18-21-42-35(44)27-11-5-6-12-28(27)36(42)45)30(23-25)39-33(43)29-22-24-8-4-7-13-32(24)46-34(29)38-26-9-2-1-3-10-26/h1-15,22-23H,16-21H2,(H,39,43)/b38-34-
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n/an/a 98n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432318
PNG
(CHEMBL2347872)
Show SMILES Brc1ccc(N2CCN(Cc3cccc(c3)C#N)CC2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C34H28BrN5O2/c35-27-13-14-31(40-17-15-39(16-18-40)23-25-8-6-7-24(19-25)22-36)30(21-27)38-33(41)29-20-26-9-4-5-12-32(26)42-34(29)37-28-10-2-1-3-11-28/h1-14,19-21H,15-18,23H2,(H,38,41)/b37-34-
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n/an/a 119n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 181n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50556955
PNG
(CHEMBL4782267)
Show SMILES COc1cc(CNC(=O)c2ccc(CNc3c4C5CC(Cc4nc4cc(Cl)ccc34)C=C(C)C5)cc2)ccc1O |t:33,TLB:22:21:18:33.30.31,THB:15:16:18:33.30.31|
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n/an/a 290n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432315
PNG
(CHEMBL2347875)
Show SMILES Brc1ccc(N2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C37H32BrN5O4/c38-26-15-16-32(42-21-19-41(20-22-42)17-8-18-43-36(45)28-12-5-6-13-29(28)37(43)46)31(24-26)40-34(44)30-23-25-9-4-7-14-33(25)47-35(30)39-27-10-2-1-3-11-27/h1-7,9-16,23-24H,8,17-22H2,(H,40,44)/b39-35-
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n/an/a 326n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432324
PNG
(CHEMBL2347867)
Show SMILES Brc1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C33H29BrN4O2/c34-26-15-16-30(38-19-17-37(18-20-38)23-24-9-3-1-4-10-24)29(22-26)36-32(39)28-21-25-11-7-8-14-31(25)40-33(28)35-27-12-5-2-6-13-27/h1-16,21-22H,17-20,23H2,(H,36,39)/b35-33-
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n/an/a 503n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432317
PNG
(CHEMBL2347873)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(Br)cc2NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)cc1
Show InChI InChI=1S/C34H31BrN4O3/c1-41-28-14-11-24(12-15-28)23-38-17-19-39(20-18-38)31-16-13-26(35)22-30(31)37-33(40)29-21-25-7-5-6-10-32(25)42-34(29)36-27-8-3-2-4-9-27/h2-16,21-22H,17-20,23H2,1H3,(H,37,40)/b36-34-
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n/an/a 578n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432308
PNG
(CHEMBL2347882)
Show SMILES Brc1ccc(N2CCN(CC2)C(=O)c2ccco2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C31H25BrN4O4/c32-22-12-13-26(35-14-16-36(17-15-35)31(38)28-11-6-18-39-28)25(20-22)34-29(37)24-19-21-7-4-5-10-27(21)40-30(24)33-23-8-2-1-3-9-23/h1-13,18-20H,14-17H2,(H,34,37)/b33-30-
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n/an/a 741n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432320
PNG
(CHEMBL2347870)
Show SMILES OCCN1CCN(CC1)c1ccc(Br)cc1NC(=O)c1cc2ccccc2o\c1=N/c1ccccc1
Show InChI InChI=1S/C28H27BrN4O3/c29-21-10-11-25(33-14-12-32(13-15-33)16-17-34)24(19-21)31-27(35)23-18-20-6-4-5-9-26(20)36-28(23)30-22-7-2-1-3-8-22/h1-11,18-19,34H,12-17H2,(H,31,35)/b30-28-
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n/an/a 849n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50432314
PNG
(CHEMBL2347876)
Show SMILES Brc1ccc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c(NC(=O)c2cc3ccccc3o\c2=N/c2ccccc2)c1
Show InChI InChI=1S/C38H34BrN5O4/c39-27-16-17-33(43-22-20-42(21-23-43)18-8-9-19-44-37(46)29-13-5-6-14-30(29)38(44)47)32(25-27)41-35(45)31-24-26-10-4-7-15-34(26)48-36(31)40-28-11-2-1-3-12-28/h1-7,10-17,24-25H,8-9,18-23H2,(H,41,45)/b40-36-
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n/an/a 854n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay

Bioorg Med Chem 21: 2396-412 (2013)


Article DOI: 10.1016/j.bmc.2013.01.064
BindingDB Entry DOI: 10.7270/Q2BV7J12
More data for this
Ligand-Target Pair
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