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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'van gool' and Initial = 'm'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50135844
PNG
((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](CC[C@]4(C)C3CC[C@]12C)SC[C@@H]1CCN2CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)NC2=[NH+]1 |c:108,t:14|
Show InChI InChI=1S/C80H116N10O10S2/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H2,81,91)(H,82,93)(H,83,92)(H,84,85)(H,86,95)(H,87,97)(H,88,96)(H,89,94)/p+1/t52-,53+,54-,59+,60+,61-,62?,63-,64?,65?,66+,67+,68+,72+,79+,80-/m1/s1
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 400n/an/an/an/an/an/an/an/a



Universidad Aut£noma de Madrid

Curated by ChEMBL


Assay Description
Competitive inhibition against HIV-1 Protease

J Med Chem 46: 5196-207 (2003)


Article DOI: 10.1021/jm030871u
BindingDB Entry DOI: 10.7270/Q2C53MKZ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50135845
PNG
(Bicyclic Guanidinium Subunit | CHEMBL266754)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]1CCN2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)O |c:77|
Show InChI InChI=1S/C58H83N9O12Si/c1-37(2)32-45(53(73)63-46(34-48(59)69)54(74)65-47(56(76)77-8)33-40-20-12-9-13-21-40)64-55(75)51(39(4)68)66-52(72)38(3)60-49(70)26-18-19-27-50(71)78-35-41-28-30-67-31-29-42(62-57(67)61-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,68H,18-19,26-36H2,1-8H3,(H2,59,69)(H,60,70)(H,61,62)(H,63,73)(H,64,75)(H,65,74)(H,66,72)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1
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 5.25E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma de Madrid

Curated by ChEMBL


Assay Description
Competitive inhibition against HIV-1 Protease

J Med Chem 46: 5196-207 (2003)


Article DOI: 10.1021/jm030871u
BindingDB Entry DOI: 10.7270/Q2C53MKZ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50135842
PNG
(Bicyclic Guanidinium Subunit | CHEMBL386994)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC |c:43|
Show InChI InChI=1S/C58H84N10O12SSi/c1-9-37(4)51(55(77)66-47(32-69)54(76)63-44(29-38-20-22-41(70)23-21-38)52(74)64-45(30-48(59)71)53(75)65-46(28-36(2)3)56(78)79-8)67-49(72)31-60-50(73)35-81-34-40-25-27-68-26-24-39(61-57(68)62-40)33-80-82(58(5,6)7,42-16-12-10-13-17-42)43-18-14-11-15-19-43/h10-23,36-37,39-40,44-47,51,69-70H,9,24-35H2,1-8H3,(H2,59,71)(H,60,73)(H,61,62)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,72)/p+1/t37-,39?,40?,44-,45-,46-,47-,51-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma de Madrid

Curated by ChEMBL


Assay Description
Competitive inhibition against HIV-1 Protease

J Med Chem 46: 5196-207 (2003)


Article DOI: 10.1021/jm030871u
BindingDB Entry DOI: 10.7270/Q2C53MKZ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50135847
PNG
(Bicyclic Guanidinium Subunit | CHEMBL404936)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC |c:44|
Show InChI InChI=1S/C65H89N9O9SSi/c1-11-43(4)57(61(78)73-58(45(6)82-38-46-23-15-12-16-24-46)62(79)70-54(35-42(2)3)60(77)71-55(63(80)81-10)36-47-37-66-53-30-22-21-29-52(47)53)72-59(76)44(5)67-56(75)41-84-40-49-32-34-74-33-31-48(68-64(74)69-49)39-83-85(65(7,8)9,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-30,37,42-45,48-49,54-55,57-58,66H,11,31-36,38-41H2,1-10H3,(H,67,75)(H,68,69)(H,70,79)(H,71,77)(H,72,76)(H,73,78)/p+1/t43-,44-,45+,48?,49?,54-,55-,57-,58-/m0/s1
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 7.00E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma de Madrid

Curated by ChEMBL


Assay Description
Competitive inhibition against HIV-1 Protease

J Med Chem 46: 5196-207 (2003)


Article DOI: 10.1021/jm030871u
BindingDB Entry DOI: 10.7270/Q2C53MKZ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583320
PNG
(CHEMBL5084378)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583322
PNG
(CHEMBL5093303)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM338837
PNG
(US9751886, Compound 2)
Show SMILES C[C@]1(Cn2nncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C19H15FN8O/c1-19(10-28-16(9-24-27-28)17(22)26-19)13-6-12(3-4-14(13)20)25-18(29)15-5-2-11(7-21)8-23-15/h2-6,8-9H,10H2,1H3,(H2,22,26)(H,25,29)/t19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583324
PNG
(CHEMBL5082406)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583315
PNG
(CHEMBL5074068)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:30|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583322
PNG
(CHEMBL5093303)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:10|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583320
PNG
(CHEMBL5084378)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM338837
PNG
(US9751886, Compound 2)
Show SMILES C[C@]1(Cn2nncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C19H15FN8O/c1-19(10-28-16(9-24-27-28)17(22)26-19)13-6-12(3-4-14(13)20)25-18(29)15-5-2-11(7-21)8-23-15/h2-6,8-9H,10H2,1H3,(H2,22,26)(H,25,29)/t19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502598
PNG
(CHEMBL4521954)
Show SMILES C[C@]1(Cn2nccc2C(N)=N1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |r,c:10|
Show InChI InChI=1S/C20H17N7O/c1-20(12-27-17(7-8-24-27)18(22)26-20)14-3-2-4-15(9-14)25-19(28)16-6-5-13(10-21)11-23-16/h2-9,11H,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583324
PNG
(CHEMBL5082406)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583323
PNG
(CHEMBL5077699)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583318
PNG
(CHEMBL5075933)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583321
PNG
(CHEMBL5085412)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583321
PNG
(CHEMBL5085412)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583315
PNG
(CHEMBL5074068)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:30|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50393084
PNG
(CHEMBL2152899)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H15FN8O/c1-21(11-30-14(8-24)10-27-19(30)18(25)29-21)15-6-13(3-4-16(15)22)28-20(31)17-5-2-12(7-23)9-26-17/h2-6,9-10H,11H2,1H3,(H2,25,29)(H,28,31)/t21-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131808
PNG
(CHEMBL3634341)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C18H17ClF2N4O2/c1-9-5-10(19)7-23-15(9)16(26)24-11-3-4-13(20)12(6-11)18(2)17(21)27-8-14(22)25-18/h3-7,17H,8H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583318
PNG
(CHEMBL5075933)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50393084
PNG
(CHEMBL2152899)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H15FN8O/c1-21(11-30-14(8-24)10-27-19(30)18(25)29-21)15-6-13(3-4-16(15)22)28-20(31)17-5-2-12(7-23)9-26-17/h2-6,9-10H,11H2,1H3,(H2,25,29)(H,28,31)/t21-/m0/s1
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583323
PNG
(CHEMBL5077699)
Show SMILES C[C@]1(Cn2nc(cc2C(N)=N1)C#N)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,c:10|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502602
PNG
(CHEMBL4557890)
Show SMILES C[C@]1(Cn2cncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C20H16FN7O/c1-20(10-28-11-24-9-17(28)18(23)27-20)14-6-13(3-4-15(14)21)26-19(29)16-5-2-12(7-22)8-25-16/h2-6,8-9,11H,10H2,1H3,(H2,23,27)(H,26,29)/t20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131774
PNG
(CHEMBL2403769)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131773
PNG
(CHEMBL3634123)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50580217
PNG
(CHEMBL5093195)
Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131774
PNG
(CHEMBL2403769)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502598
PNG
(CHEMBL4521954)
Show SMILES C[C@]1(Cn2nccc2C(N)=N1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |r,c:10|
Show InChI InChI=1S/C20H17N7O/c1-20(12-27-17(7-8-24-27)18(22)26-20)14-3-2-4-15(9-14)25-19(28)16-6-5-13(10-21)11-23-16/h2-9,11H,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502598
PNG
(CHEMBL4521954)
Show SMILES C[C@]1(Cn2nccc2C(N)=N1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |r,c:10|
Show InChI InChI=1S/C20H17N7O/c1-20(12-27-17(7-8-24-27)18(22)26-20)14-3-2-4-15(9-14)25-19(28)16-6-5-13(10-21)11-23-16/h2-9,11H,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50580217
PNG
(CHEMBL5093195)
Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28|
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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50280451
PNG
(CHEMBL4162197)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@H]1C(F)F |r,t:22|
Show InChI InChI=1S/C18H18F3N5O3/c1-18(15(16(20)21)29-8-13(22)26-18)10-5-9(3-4-11(10)19)25-17(27)12-6-24-14(28-2)7-23-12/h3-7,15-16H,8H2,1-2H3,(H2,22,26)(H,25,27)/t15-,18+/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
In vivo inhibition of leutenising hormone in rats.

J Med Chem 61: 5292-5303 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00304
BindingDB Entry DOI: 10.7270/Q2J38W46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131807
PNG
(CHEMBL3634340)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131773
PNG
(CHEMBL3634123)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50583319
PNG
(CHEMBL5073381)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2c(cnc2C(N)=N1)C#N |r,c:30|
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TBA

Assay Description
Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM338837
PNG
(US9751886, Compound 2)
Show SMILES C[C@]1(Cn2nncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C19H15FN8O/c1-19(10-28-16(9-24-27-28)17(22)26-19)13-6-12(3-4-14(13)20)25-18(29)15-5-2-11(7-21)8-23-15/h2-6,8-9H,10H2,1H3,(H2,22,26)(H,25,29)/t19-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50280423
PNG
(CHEMBL4165225)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C34H40F2N4OS/c1-2-3-4-5-14-23-40(30-21-20-28(35)25-29(30)36)34(41)37-22-13-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
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n/an/a 6n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human WIL2/dihydrofolate reductase activity

J Med Chem 61: 5292-5303 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00304
BindingDB Entry DOI: 10.7270/Q2J38W46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502599
PNG
(CHEMBL4438397)
Show SMILES C[C@]1(Cn2ncnc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C19H15FN8O/c1-19(9-28-17(16(22)27-19)24-10-25-28)13-6-12(3-4-14(13)20)26-18(29)15-5-2-11(7-21)8-23-15/h2-6,8,10H,9H2,1H3,(H2,22,27)(H,26,29)/t19-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50583319
PNG
(CHEMBL5073381)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2c(cnc2C(N)=N1)C#N |r,c:30|
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandw...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00445
BindingDB Entry DOI: 10.7270/Q2GT5S2J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502601
PNG
(CHEMBL4525199)
Show SMILES C[C@]1(Cn2ccnc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C20H16FN7O/c1-20(11-28-7-6-24-18(28)17(23)27-20)14-8-13(3-4-15(14)21)26-19(29)16-5-2-12(9-22)10-25-16/h2-8,10H,11H2,1H3,(H2,23,27)(H,26,29)/t20-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50280473
PNG
(CHEMBL4169060)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C19H14ClF4N5O2/c1-18(17(19(22,23)24)31-8-14(26)29-18)11-5-10(2-3-13(11)21)28-16(30)15-12(20)4-9(6-25)7-27-15/h2-5,7,17H,8H2,1H3,(H2,26,29)(H,28,30)/t17-,18-/m1/s1
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n/an/a 6.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
In vivo inhibition of leutenising hormone in rats.

J Med Chem 61: 5292-5303 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00304
BindingDB Entry DOI: 10.7270/Q2J38W46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50502596
PNG
(CHEMBL4473647)
Show SMILES C[C@]1(Cn2cnnc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C19H15FN8O/c1-19(9-28-10-24-27-17(28)16(22)26-19)13-6-12(3-4-14(13)20)25-18(29)15-5-2-11(7-21)8-23-15/h2-6,8,10H,9H2,1H3,(H2,22,26)(H,25,29)/t19-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 h...

ACS Med Chem Lett 10: 1159-1165 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00181
BindingDB Entry DOI: 10.7270/Q2542RT5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131808
PNG
(CHEMBL3634341)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)CO[C@@H]1F |r,t:22|
Show InChI InChI=1S/C18H17ClF2N4O2/c1-9-5-10(19)7-23-15(9)16(26)24-11-3-4-13(20)12(6-11)18(2)17(21)27-8-14(22)25-18/h3-7,17H,8H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012669
PNG
(CHEMBL3261072)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15ClF4N4O2/c1-17(16(18(21,22)23)29-8-14(24)27-17)11-6-10(3-4-12(11)20)26-15(28)13-5-2-9(19)7-25-13/h2-7,16H,8H2,1H3,(H2,24,27)(H,26,28)/t16-,17-/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme

J Med Chem 61: 5292-5303 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00304
BindingDB Entry DOI: 10.7270/Q2J38W46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131809
PNG
(CHEMBL3634342)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15F2N5O2/c1-18(17(20)27-9-15(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,17H,9H2,1H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme

J Med Chem 61: 5292-5303 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00304
BindingDB Entry DOI: 10.7270/Q2J38W46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50131807
PNG
(CHEMBL3634340)
Show SMILES C[C@@]1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:6|
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...

J Med Chem 58: 8216-35 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01101
BindingDB Entry DOI: 10.7270/Q2ST7RPR
More data for this
Ligand-Target Pair
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