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Compile Data Set for Download or QSAR

Found 127 hits with Last Name = 'prince' and Initial = 'db'   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210717
PNG
(CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231666
PNG
(N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...)
Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
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n/an/a 2.20n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231665
PNG
(1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...)
Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
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n/an/a 2.70n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210721
PNG
(CHEMBL397714 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)C(N)=O
Show InChI InChI=1S/C34H42F2N4O4/c1-4-10-40(11-5-2)34(44)27-17-25(32(37)42)16-26(18-27)33(43)39-30(15-24-13-28(35)19-29(36)14-24)31(41)21-38-20-23-9-7-8-22(6-3)12-23/h7-9,12-14,16-19,30-31,38,41H,4-6,10-11,15,20-21H2,1-3H3,(H2,37,42)(H,39,43)/t30-,31+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15797
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-i...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1 |r|
Show InChI InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
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n/an/a 5n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210709
PNG
(CHEMBL396765 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phenylalanine--tRNA ligase alpha/beta subunit


(Pseudomonas aeruginosa)		BDBM231666
PNG
(N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...)
Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
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n/an/a 13n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15798
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-m...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
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n/an/a 20n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phenylalanine--tRNA ligase alpha/beta subunit


(Pseudomonas aeruginosa)		BDBM231665
PNG
(1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...)
Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
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n/an/a 22n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210719
PNG
(3-(((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-p...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(O)=O
Show InChI InChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15790
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1
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n/an/a 30n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231670
PNG
(5-(3-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol...)
Show SMILES COc1cccc(c1)-c1cc(n[nH]1)C(F)(F)F
Show InChI InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
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n/an/a 60n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15794
PNG
((1S,2R)-N-[1-(3,5-Difluoro-benzyl)-2-hydroxy-3-(S)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C32H46F2N4O4/c1-7-9-38(10-8-2)32(42)25-12-21(5)11-24(16-25)31(41)37-28(15-23-13-26(33)17-27(34)14-23)29(39)19-35-22(6)30(40)36-18-20(3)4/h11-14,16-17,20,22,28-29,35,39H,7-10,15,18-19H2,1-6H3,(H,36,40)(H,37,41)/t22-,28-,29+/m0/s1
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n/an/a 70n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231674
PNG
(N-(2-(1-(methylsulfonyl)cyclopropyl)ethyl)-2-(3-(5...)
Show SMILES CS(=O)(=O)C1(CCNC(=O)COc2cccc(c2)-c2cc([nH]n2)C(F)(F)F)CC1
Show InChI InChI=1S/C18H20F3N3O4S/c1-29(26,27)17(5-6-17)7-8-22-16(25)11-28-13-4-2-3-12(9-13)14-10-15(24-23-14)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3,(H,22,25)(H,23,24)
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n/an/a 70n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210715
PNG
(CHEMBL230807 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C35H46N4O5/c1-6-16-39(17-7-2)35(43)29-21-27(20-28(22-29)34(42)38(3)4)33(41)37-31(19-25-12-9-8-10-13-25)32(40)24-36-23-26-14-11-15-30(18-26)44-5/h8-15,18,20-22,31-32,36,40H,6-7,16-17,19,23-24H2,1-5H3,(H,37,41)/t31-,32+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239369
PNG
(CHEMBL4100303)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231671
PNG
(Ethyl 2-(3-(5-(trifluoromethyl)-1H-pyrazol-3-yl)ph...)
Show SMILES CCOC(=O)COc1cccc(c1)-c1cc([nH]n1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)
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AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239369
PNG
(CHEMBL4100303)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210718
PNG
(CHEMBL231646 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C33H40N4O4/c1-4-14-37(15-5-2)33(40)28-17-26(21-34)16-27(20-28)32(39)36-30(19-24-10-7-6-8-11-24)31(38)23-35-22-25-12-9-13-29(18-25)41-3/h6-13,16-18,20,30-31,35,38H,4-5,14-15,19,22-23H2,1-3H3,(H,36,39)/t30-,31+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231676
PNG
(2-((4-Chlorophenoxy)methyl)-N-(cyanomethyl)thiazol...)
Show SMILES Clc1ccc(OCc2nc(cs2)C(=O)NCC#N)cc1
Show InChI InChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18)
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n/an/a 100n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239385
PNG
(CHEMBL4092565)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:36|
Show InChI InChI=1S/C32H33ClN6O5/c1-42-24-6-4-5-20(11-24)17-38-30(41)8-7-21-12-22-13-27(31(21)38)44-10-3-2-9-43-25-14-23(19-40)37(18-25)28-15-29(35-22)39-32(36-28)26(33)16-34-39/h2-6,11-13,15-16,23,25,35,40H,7-10,14,17-19H2,1H3/b3-2+/t23-,25-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210722
PNG
(CHEMBL231325 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H42N4O5/c1-4-14-37(15-5-2)33(41)27-19-25(31(34)39)18-26(20-27)32(40)36-29(17-23-10-7-6-8-11-23)30(38)22-35-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,35,38H,4-5,14-15,17,21-22H2,1-3H3,(H2,34,39)(H,36,40)/t29-,30+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210714
PNG
(CHEMBL231542 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)33(39)28-18-24(3)17-27(21-28)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-29(19-26)40-4/h7-14,17-19,21,30-31,34,37H,5-6,15-16,20,22-23H2,1-4H3,(H,35,38)/t30-,31+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231669
PNG
(2-[3-[(4-Chloro-2-pyridyl)amino]phenoxy]-N-(1,1-di...)
Show SMILES Clc1ccnc(Nc2cccc(OCC(=O)NC3CCS(=O)(=O)C3)c2)c1
Show InChI InChI=1S/C17H18ClN3O4S/c18-12-4-6-19-16(8-12)20-13-2-1-3-15(9-13)25-10-17(22)21-14-5-7-26(23,24)11-14/h1-4,6,8-9,14H,5,7,10-11H2,(H,19,20)(H,21,22)
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AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239368
PNG
(CHEMBL4073463)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36|
Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15796
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(ben...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccccc1 |r|
Show InChI InChI=1S/C32H39F2N3O3/c1-4-11-37(12-5-2)32(40)26-14-22(3)13-25(18-26)31(39)36-29(17-24-15-27(33)19-28(34)16-24)30(38)21-35-20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-30,35,38H,4-5,11-12,17,20-21H2,1-3H3,(H,36,39)/t29-,30+/m0/s1
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n/an/a 130n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15792
PNG
(3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C31H44F2N4O4/c1-6-11-37(12-7-2)31(41)24-10-8-9-23(16-24)30(40)36-27(15-22-13-25(32)17-26(33)14-22)28(38)19-34-21(5)29(39)35-18-20(3)4/h8-10,13-14,16-17,20-21,27-28,34,38H,6-7,11-12,15,18-19H2,1-5H3,(H,35,39)(H,36,40)/t21-,27-,28+/m0/s1
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n/an/a 130n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210713
PNG
(CHEMBL394596 | ethyl 3-(((2S,3R)-4-(3-methoxybenzy...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)OCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C35H45N3O6/c1-5-16-38(17-6-2)34(41)28-20-27(21-29(22-28)35(42)44-7-3)33(40)37-31(19-25-12-9-8-10-13-25)32(39)24-36-23-26-14-11-15-30(18-26)43-4/h8-15,18,20-22,31-32,36,39H,5-7,16-17,19,23-24H2,1-4H3,(H,37,40)/t31-,32+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239368
PNG
(CHEMBL4073463)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36|
Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50210717
PNG
(CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231677
PNG
(2-((4-Chlorophenoxy)methyl)-N-(2-sulfamoylethyl)th...)
Show SMILES NS(=O)(=O)CCNC(=O)c1csc(COc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C13H14ClN3O4S2/c14-9-1-3-10(4-2-9)21-7-12-17-11(8-22-12)13(18)16-5-6-23(15,19)20/h1-4,8H,5-7H2,(H,16,18)(H2,15,19,20)
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n/an/a 190n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15795
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(1-i...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C33H48F2N4O4/c1-8-10-39(11-9-2)31(42)25-13-22(5)12-24(17-25)30(41)38-28(16-23-14-26(34)18-27(35)15-23)29(40)20-37-33(6,7)32(43)36-19-21(3)4/h12-15,17-18,21,28-29,37,40H,8-11,16,19-20H2,1-7H3,(H,36,43)(H,38,41)/t28-,29+/m0/s1
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n/an/a 200n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239362
PNG
(CHEMBL4064865)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C31H31ClN6O4/c32-25-16-33-38-28-15-27(35-31(25)38)36-18-24(14-23(36)19-39)41-10-4-5-11-42-26-13-22(34-28)12-21-8-9-29(40)37(30(21)26)17-20-6-2-1-3-7-20/h1-7,12-13,15-16,23-24,34,39H,8-11,14,17-19H2/b5-4+/t23-,24-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239362
PNG
(CHEMBL4064865)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C31H31ClN6O4/c32-25-16-33-38-28-15-27(35-31(25)38)36-18-24(14-23(36)19-39)41-10-4-5-11-42-26-13-22(34-28)12-21-8-9-29(40)37(30(21)26)17-20-6-2-1-3-7-20/h1-7,12-13,15-16,23-24,34,39H,8-11,14,17-19H2/b5-4+/t23-,24-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210712
PNG
(CHEMBL124380 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C39H54N4O5/c1-6-18-42(19-7-2)38(46)32-24-31(25-33(26-32)39(47)43(20-8-3)21-9-4)37(45)41-35(23-29-14-11-10-12-15-29)36(44)28-40-27-30-16-13-17-34(22-30)48-5/h10-17,22,24-26,35-36,40,44H,6-9,18-21,23,27-28H2,1-5H3,(H,41,45)/t35-,36+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210720
PNG
(CHEMBL397715 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O
Show InChI InChI=1S/C33H42N4O6/c1-4-13-37(14-5-2)33(42)26-18-24(31(34)40)17-25(19-26)32(41)36-29(16-22-9-11-27(38)12-10-22)30(39)21-35-20-23-7-6-8-28(15-23)43-3/h6-12,15,17-19,29-30,35,38-39H,4-5,13-14,16,20-21H2,1-3H3,(H2,34,40)(H,36,41)/t29-,30+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210710
PNG
(CHEMBL230190 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(CC#N)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C34H42N4O4/c1-4-16-38(17-5-2)34(41)29-19-26(14-15-35)18-28(22-29)33(40)37-31(21-25-10-7-6-8-11-25)32(39)24-36-23-27-12-9-13-30(20-27)42-3/h6-13,18-20,22,31-32,36,39H,4-5,14,16-17,21,23-24H2,1-3H3,(H,37,40)/t31-,32+/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239380
PNG
(CHEMBL4062105)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccncc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C30H30ClN7O4/c31-24-15-33-38-27-14-26(35-30(24)38)36-17-23(13-22(36)18-39)41-9-1-2-10-42-25-12-21(34-27)11-20-3-4-28(40)37(29(20)25)16-19-5-7-32-8-6-19/h1-2,5-8,11-12,14-15,22-23,34,39H,3-4,9-10,13,16-18H2/b2-1+/t22-,23-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)		BDBM50444676
PNG
(CHEMBL1807815)
Show SMILES Nc1nc(OC2CCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H21N5O5/c16-12-9-13(19-15(18-12)24-7-3-1-2-4-7)20(6-17-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-23H,1-5H2,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus LigA

Bioorg Med Chem Lett 24: 360-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.007
BindingDB Entry DOI: 10.7270/Q20866R0
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239380
PNG
(CHEMBL4062105)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccncc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C30H30ClN7O4/c31-24-15-33-38-27-14-26(35-30(24)38)36-17-23(13-22(36)18-39)41-9-1-2-10-42-25-12-21(34-27)11-20-3-4-28(40)37(29(20)25)16-19-5-7-32-8-6-19/h1-2,5-8,11-12,14-15,22-23,34,39H,3-4,9-10,13,16-18H2/b2-1+/t22-,23-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50210714
PNG
(CHEMBL231542 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)33(39)28-18-24(3)17-27(21-28)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-29(19-26)40-4/h7-14,17-19,21,30-31,34,37H,5-6,15-16,20,22-23H2,1-4H3,(H,35,38)/t30-,31+/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239383
PNG
(CHEMBL4096773)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CC5CC(F)(F)C5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C29H31ClF2N6O4/c30-22-13-33-38-25-10-24(35-28(22)38)36-15-21(9-20(36)16-39)41-5-1-2-6-42-23-8-19(34-25)7-18-3-4-26(40)37(27(18)23)14-17-11-29(31,32)12-17/h1-2,7-8,10,13,17,20-21,34,39H,3-6,9,11-12,14-16H2/b2-1+/t20-,21-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM15793
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(R)-...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C31H44F2N4O4/c1-6-11-37(12-7-2)31(41)24-10-8-9-23(16-24)30(40)36-27(15-22-13-25(32)17-26(33)14-22)28(38)19-34-21(5)29(39)35-18-20(3)4/h8-10,13-14,16-17,20-21,27-28,34,38H,6-7,11-12,15,18-19H2,1-5H3,(H,35,39)(H,36,40)/t21-,27+,28-/m1/s1
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n/an/a 500n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...

J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239383
PNG
(CHEMBL4096773)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CC5CC(F)(F)C5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C29H31ClF2N6O4/c30-22-13-33-38-25-10-24(35-28(22)38)36-15-21(9-20(36)16-39)41-5-1-2-6-42-23-8-19(34-25)7-18-3-4-26(40)37(27(18)23)14-17-11-29(31,32)12-17/h1-2,7-8,10,13,17,20-21,34,39H,3-6,9,11-12,14-16H2/b2-1+/t20-,21-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit


(Escherichia coli (Enterobacteria))		BDBM231668
PNG
(2-(3-(4-Cyanopyridin-2-ylamino)phenoxy)-N-methylac...)
Show SMILES CNC(=O)COc1cccc(Nc2cc(ccn2)C#N)c1
Show InChI InChI=1S/C15H14N4O2/c1-17-15(20)10-21-13-4-2-3-12(8-13)19-14-7-11(9-16)5-6-18-14/h2-8H,10H2,1H3,(H,17,20)(H,18,19)
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n/an/a 560n/an/an/an/a8.0n/a



AstraZeneca R&D Boston



Assay Description
Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...

J Biol Chem 289: 21651-62 (2014)


Article DOI: 10.1074/jbc.M114.574061
BindingDB Entry DOI: 10.7270/Q2BG2MVZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50210710
PNG
(CHEMBL230190 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(CC#N)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C34H42N4O4/c1-4-16-38(17-5-2)34(41)29-19-26(14-15-35)18-28(22-29)33(40)37-31(21-25-10-7-6-8-11-25)32(39)24-36-23-27-12-9-13-30(20-27)42-3/h6-13,18-20,22,31-32,36,39H,4-5,14,16-17,21,23-24H2,1-3H3,(H,37,40)/t31-,32+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50210718
PNG
(CHEMBL231646 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C33H40N4O4/c1-4-14-37(15-5-2)33(40)28-17-26(21-34)16-27(20-28)32(39)36-30(19-24-10-7-6-8-11-24)31(38)23-35-22-25-12-9-13-29(18-25)41-3/h6-13,16-18,20,30-31,35,38H,4-5,14-15,19,22-23H2,1-3H3,(H,36,39)/t30-,31+/m0/s1
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n/an/a 660n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210711
PNG
(CHEMBL230314 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES CCCNC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N
Show InChI InChI=1S/C30H34N4O4/c1-3-12-33-29(36)24-13-23(18-31)14-25(17-24)30(37)34-27(16-21-8-5-4-6-9-21)28(35)20-32-19-22-10-7-11-26(15-22)38-2/h4-11,13-15,17,27-28,32,35H,3,12,16,19-20H2,1-2H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
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n/an/a 770n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1

Bioorg Med Chem Lett 17: 3378-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.096
BindingDB Entry DOI: 10.7270/Q2RB748S
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239379
PNG
(CHEMBL4083842)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccc(C)cc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-4-6-21(7-5-20)17-38-30(41)9-8-22-12-23-13-27(31(22)38)43-11-3-2-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b3-2+/t24-,25-/m0/s1
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239379
PNG
(CHEMBL4083842)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccc(C)cc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-4-6-21(7-5-20)17-38-30(41)9-8-22-12-23-13-27(31(22)38)43-11-3-2-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b3-2+/t24-,25-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
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