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Compile Data Set for Download or QSAR

Found 277 hits with Last Name = 'limberg' and Initial = 'a'   
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
Presenilin-1


(Homo sapiens (Human))		BDBM50543132
PNG
(CHEMBL4646562)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ns1)[C@H]2Nc1nc2c(OCC(F)(F)F)ccc(n2n1)C(F)(F)F |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C20H20F6N6OS/c1-10-6-15(34-30-10)31-7-11-2-3-12(8-31)16(11)27-18-28-17-13(33-9-19(21,22)23)4-5-14(20(24,25)26)32(17)29-18/h4-6,11-12,16H,2-3,7-9H2,1H3,(H,27,29)/t11-,12+,16-
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F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM24722
PNG
(7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3c(NC(=O)C3(C)C)cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541992
PNG
(CHEMBL4644426)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2[C@@H](CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-14-10-20(30-13-29-14)34-11-15-5-6-16(12-34)23(15)31-25-32-24-18(4-2-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h7-8,10,13,15-16,18,23H,2-6,9,11-12H2,1H3,(H,31,33)/t15-,16+,18-,23-/m0/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of human gamma secretase expressed in HEK293 cells assessed as reduction in total amyloid beta (1 to 42 residues) production

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Neurogenic locus notch homolog protein 1


(Homo sapiens (Human))		BDBM50541992
PNG
(CHEMBL4644426)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2[C@@H](CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-14-10-20(30-13-29-14)34-11-15-5-6-16(12-34)23(15)31-25-32-24-18(4-2-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h7-8,10,13,15-16,18,23H,2-6,9,11-12H2,1H3,(H,31,33)/t15-,16+,18-,23-/m0/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Notch1 expressed in HEK293 cells coexpressing luciferase reporter measured after 20 hrs by chemiluminescence assay

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM24722
PNG
(7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10....)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2cc3c(NC(=O)C3(C)C)cc12
Show InChI InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair
Neurogenic locus notch homolog protein 1


(Homo sapiens (Human))		BDBM50541988
PNG
(CHEMBL4645821)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1cc(F)cc(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-7-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(5-2-6-33(23)30-22)19-9-17(24)8-18(25)10-19/h7-10,13,15-16,21H,2-6,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Notch1 expressed in HEK293 cells coexpressing luciferase reporter measured after 20 hrs by chemiluminescence assay

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541988
PNG
(CHEMBL4645821)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1cc(F)cc(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-7-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(5-2-6-33(23)30-22)19-9-17(24)8-18(25)10-19/h7-10,13,15-16,21H,2-6,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of human gamma secretase expressed in HEK293 cells assessed as reduction in total amyloid beta (1 to 42 residues) production

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541988
PNG
(CHEMBL4645821)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1cc(F)cc(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-7-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(5-2-6-33(23)30-22)19-9-17(24)8-18(25)10-19/h7-10,13,15-16,21H,2-6,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in free...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543124
PNG
(CHEMBL4635478)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ns1)[C@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C19H21F3N6OS/c1-11-7-15(30-26-11)27-8-12-4-5-13(9-27)16(12)23-18-24-17-14(29-10-19(20,21)22)3-2-6-28(17)25-18/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3,(H,23,25)/t12-,13+,16-
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F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541992
PNG
(CHEMBL4644426)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2[C@@H](CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-14-10-20(30-13-29-14)34-11-15-5-6-16(12-34)23(15)31-25-32-24-18(4-2-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h7-8,10,13,15-16,18,23H,2-6,9,11-12H2,1H3,(H,31,33)/t15-,16+,18-,23-/m0/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in free...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541992
PNG
(CHEMBL4644426)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2[C@@H](CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-14-10-20(30-13-29-14)34-11-15-5-6-16(12-34)23(15)31-25-32-24-18(4-2-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h7-8,10,13,15-16,18,23H,2-6,9,11-12H2,1H3,(H,31,33)/t15-,16+,18-,23-/m0/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of human gamma secretase expressed in HEK293 cells assessed as reduction in free amyloid beta (1 to 42 residues) production

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541988
PNG
(CHEMBL4645821)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1cc(F)cc(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-7-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(5-2-6-33(23)30-22)19-9-17(24)8-18(25)10-19/h7-10,13,15-16,21H,2-6,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of human gamma secretase expressed in HEK293 cells assessed as reduction in free amyloid beta (1 to 42 residues) production

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM24721
PNG
(5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentac...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3[nH]c4-c5n[nH]c(C)c5CCCc4c3cc12
Show InChI InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543117
PNG
(CHEMBL4649825)
Show SMILES Cc1nsc(n1)N1CC2CCC(C1)C2Nc1nc2c(cccn2n1)-c1ccc(F)c(F)c1F |@@:13,TLB:4:6:13:9.10|
Show InChI InChI=1S/C22H20F3N7S/c1-11-26-22(33-30-11)31-9-12-4-5-13(10-31)19(12)27-21-28-20-15(3-2-8-32(20)29-21)14-6-7-16(23)18(25)17(14)24/h2-3,6-8,12-13,19H,4-5,9-10H2,1H3,(H,27,29)
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F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM24721
PNG
(5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentac...)
Show SMILES CCN1C(=O)C(C)(C)c2cc3[nH]c4-c5n[nH]c(C)c5CCCc4c3cc12
Show InChI InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543125
PNG
(CHEMBL4637839)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ns1)[C@H]2Nc1nc2c(O[C@@H](C)C(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C20H23F3N6OS/c1-11-8-16(31-27-11)28-9-13-5-6-14(10-28)17(13)24-19-25-18-15(4-3-7-29(18)26-19)30-12(2)20(21,22)23/h3-4,7-8,12-14,17H,5-6,9-10H2,1-2H3,(H,24,26)/t12-,13-,14+,17-/m0/s1
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F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Presenilin-1


(Homo sapiens (Human))		BDBM50543131
PNG
(CHEMBL4645326)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)no1)[C@H]2Nc1nc2c(OCC(F)(F)C(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C20H21F5N6O2/c1-11-7-15(33-29-11)30-8-12-4-5-13(9-30)16(12)26-18-27-17-14(3-2-6-31(17)28-18)32-10-19(21,22)20(23,24)25/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3,(H,26,28)/t12-,13+,16-
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541988
PNG
(CHEMBL4645821)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1cc(F)cc(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-7-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(5-2-6-33(23)30-22)19-9-17(24)8-18(25)10-19/h7-10,13,15-16,21H,2-6,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50521244
PNG
(CHEMBL4525398)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(cc1)C(F)(F)F |r,TLB:17:16:3.2:6.8.7,THB:9:7:3.2:16|
Show InChI InChI=1S/C24H27F3N8/c1-15-11-20(29-14-28-15)33-12-16-3-4-17(13-33)21(16)30-22-31-23-34(9-2-10-35(23)32-22)19-7-5-18(6-8-19)24(25,26)27/h5-8,11,14,16-17,21H,2-4,9-10,12-13H2,1H3,(H,30,32)/t16-,17+,21-
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n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541968
PNG
(CHEMBL4649661)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(cc1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C26H30F3N7/c1-16-12-22(31-15-30-16)35-13-18-5-6-19(14-35)23(18)32-25-33-24-21(4-2-3-11-36(24)34-25)17-7-9-20(10-8-17)26(27,28)29/h7-10,12,15,18-19,21,23H,2-6,11,13-14H2,1H3,(H,32,34)/t18-,19+,21?,23-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50335329
PNG
(2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamin...)
Show SMILES Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)[nH]n1
Show InChI InChI=1S/C19H16FN5O/c1-12-10-17(23-22-12)21-18-15-4-2-3-5-16(15)19(26)25(24-18)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H2,21,22,23,24)
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n/an/a 14n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543122
PNG
(CHEMBL4638946)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(C)ns1)[C@H]2Nc1nc2c(OCCCC(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C20H24F3N7OS/c1-12-24-19(32-28-12)29-10-13-5-6-14(11-29)16(13)25-18-26-17-15(4-2-8-30(17)27-18)31-9-3-7-20(21,22)23/h2,4,8,13-14,16H,3,5-7,9-11H2,1H3,(H,25,27)/t13-,14+,16-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543121
PNG
(CHEMBL4638642)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(C)ns1)[C@H]2Nc1nc2c(OCCC(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C19H22F3N7OS/c1-11-23-18(31-27-11)28-9-12-4-5-13(10-28)15(12)24-17-25-16-14(3-2-7-29(16)26-17)30-8-6-19(20,21)22/h2-3,7,12-13,15H,4-6,8-10H2,1H3,(H,24,26)/t12-,13+,15-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541966
PNG
(CHEMBL4634813)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(Cl)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C24H25ClF3N7/c25-18-9-19(30-12-29-18)34-10-13-4-5-14(11-34)22(13)31-24-32-23-16(3-1-2-8-35(23)33-24)15-6-7-17(26)21(28)20(15)27/h6-7,9,12-14,16,22H,1-5,8,10-11H2,(H,31,33)/t13-,14+,16?,22-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541980
PNG
(CHEMBL4634277)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(OC)c1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:17:3.2|
Show InChI InChI=1S/C26H29F3N6O/c1-36-21-12-17(9-10-30-21)34-13-15-5-6-16(14-34)24(15)31-26-32-25-19(4-2-3-11-35(25)33-26)18-7-8-20(27)23(29)22(18)28/h7-10,12,15-16,19,24H,2-6,11,13-14H2,1H3,(H,31,33)/t15-,16+,19?,24-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541978
PNG
(CHEMBL4646084)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cnnc(Cl)c1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C24H25ClF3N7/c25-19-9-15(10-29-32-19)34-11-13-4-5-14(12-34)22(13)30-24-31-23-17(3-1-2-8-35(23)33-24)16-6-7-18(26)21(28)20(16)27/h6-7,9-10,13-14,17,22H,1-5,8,11-12H2,(H,30,33)/t13-,14+,17?,22-
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541976
PNG
(CHEMBL4635678)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-14-10-20(30-13-29-14)34-11-15-5-6-16(12-34)23(15)31-25-32-24-18(4-2-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h7-8,10,13,15-16,18,23H,2-6,9,11-12H2,1H3,(H,31,33)/t15-,16+,18?,23-
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n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541974
PNG
(CHEMBL4638029)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(c1)C(F)(F)F)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(F)c(F)c1 |r,TLB:9:7:19:3.2|
Show InChI InChI=1S/C24H24F5N7/c25-18-5-4-17(10-19(18)26)35-8-1-9-36-23(35)32-22(33-36)31-21-14-2-3-15(21)13-34(12-14)16-6-7-30-20(11-16)24(27,28)29/h4-7,10-11,14-15,21H,1-3,8-9,12-13H2,(H,31,33)/t14-,15+,21-
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n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541989
PNG
(CHEMBL4638559)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(OC)c1)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(F)c(F)c1 |r,TLB:9:7:17:3.2|
Show InChI InChI=1S/C24H27F2N7O/c1-34-21-12-17(7-8-27-21)31-13-15-3-4-16(14-31)22(15)28-23-29-24-32(9-2-10-33(24)30-23)18-5-6-19(25)20(26)11-18/h5-8,11-12,15-16,22H,2-4,9-10,13-14H2,1H3,(H,28,30)/t15-,16+,22-
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n/an/a 16n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543123
PNG
(CHEMBL4647782)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(C)ns1)[C@H]2Nc1nc2c(O[C@@H](C)C(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C19H22F3N7OS/c1-10(19(20,21)22)30-14-4-3-7-29-16(14)25-17(26-29)24-15-12-5-6-13(15)9-28(8-12)18-23-11(2)27-31-18/h3-4,7,10,12-13,15H,5-6,8-9H2,1-2H3,(H,24,26)/t10-,12-,13+,15-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50335315
PNG
(2-(Methyl-3-pyridine)-4-(5-methyl-1H-pyrazol-3-yla...)
Show SMILES Cc1cc(Nc2nn(Cc3cccnc3)c(=O)c3ccccc23)[nH]n1
Show InChI InChI=1S/C18H16N6O/c1-12-9-16(22-21-12)20-17-14-6-2-3-7-15(14)18(25)24(23-17)11-13-5-4-8-19-10-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
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n/an/a 17n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541984
PNG
(CHEMBL4636270)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1cccc(c1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C26H30F3N7/c1-16-11-22(31-15-30-16)35-13-18-8-9-19(14-35)23(18)32-25-33-24-21(7-2-3-10-36(24)34-25)17-5-4-6-20(12-17)26(27,28)29/h4-6,11-12,15,18-19,21,23H,2-3,7-10,13-14H2,1H3,(H,32,34)/t18-,19+,21?,23-
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n/an/a 19n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541972
PNG
(CHEMBL4647270)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCCn2n1)c1ccc(cc1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H29F3N8/c1-16-12-21(30-15-29-16)34-13-17-4-5-18(14-34)22(17)31-23-32-24-35(10-2-3-11-36(24)33-23)20-8-6-19(7-9-20)25(26,27)28/h6-9,12,15,17-18,22H,2-5,10-11,13-14H2,1H3,(H,31,33)/t17-,18+,22-
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n/an/a 19n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543130
PNG
(CHEMBL4639905)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(C)no1)[C@H]2Nc1nc2c(OCC(F)(F)C(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C19H20F5N7O2/c1-10-25-17(33-29-10)30-7-11-4-5-12(8-30)14(11)26-16-27-15-13(3-2-6-31(15)28-16)32-9-18(20,21)19(22,23)24/h2-3,6,11-12,14H,4-5,7-9H2,1H3,(H,26,28)/t11-,12+,14-
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n/an/a 20n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543135
PNG
(CHEMBL4642178)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2c(OCC(F)F)ccc(n2n1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C21H22F5N7O/c1-11-6-17(28-10-27-11)32-7-12-2-3-13(8-32)18(12)29-20-30-19-14(34-9-16(22)23)4-5-15(21(24,25)26)33(19)31-20/h4-6,10,12-13,16,18H,2-3,7-9H2,1H3,(H,29,31)/t12-,13+,18-
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543120
PNG
(CHEMBL4639184)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(C)ns1)[C@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1 |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C18H20F3N7OS/c1-10-22-17(30-26-10)27-7-11-4-5-12(8-27)14(11)23-16-24-15-13(29-9-18(19,20)21)3-2-6-28(15)25-16/h2-3,6,11-12,14H,4-5,7-9H2,1H3,(H,23,25)/t11-,12+,14-
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM24720
PNG
(5-methyl-3,4,17-triazatetracyclo[8.7.0.0^{2,6}.0^{...)
Show SMILES Cc1[nH]nc-2c1CCCc1c-2[nH]c2ccccc12
Show InChI InChI=1S/C15H15N3/c1-9-10-6-4-7-12-11-5-2-3-8-13(11)16-14(12)15(10)18-17-9/h2-3,5,8,16H,4,6-7H2,1H3,(H,17,18)
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n/an/a 22n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...

J Med Chem 51: 4465-75 (2008)


Article DOI: 10.1021/jm800052b
BindingDB Entry DOI: 10.7270/Q2H70D4F
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541990
PNG
(CHEMBL4638982)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cnnc(C)c1)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(F)c(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-9-18(11-26-29-14)31-12-15-3-4-16(13-31)21(15)27-22-28-23-32(7-2-8-33(23)30-22)17-5-6-19(24)20(25)10-17/h5-6,9-11,15-16,21H,2-4,7-8,12-13H2,1H3,(H,27,30)/t15-,16+,21-
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n/an/a 23n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50335332
PNG
(4-(1H-Pyrazol-3-ylamino)-2-p-tolyl-2H-phthalazin-1...)
Show SMILES Cc1cc(Nc2nn(-c3ccc(C)cc3)c(=O)c3ccccc23)[nH]n1
Show InChI InChI=1S/C19H17N5O/c1-12-7-9-14(10-8-12)24-19(25)16-6-4-3-5-15(16)18(23-24)20-17-11-13(2)21-22-17/h3-11H,1-2H3,(H2,20,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541983
PNG
(CHEMBL4645645)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H29F2N7/c1-15-10-22(29-14-28-15)33-12-17-5-6-18(13-33)23(17)30-25-31-24-19(4-2-3-9-34(24)32-25)16-7-8-20(26)21(27)11-16/h7-8,10-11,14,17-19,23H,2-6,9,12-13H2,1H3,(H,30,32)/t17-,18+,19?,23-
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n/an/a 23n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543128
PNG
(CHEMBL4638937)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(c1)C(F)(F)F)[C@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1 |r,TLB:9:7:19:3.2|
Show InChI InChI=1S/C21H20F6N6O/c22-20(23,24)11-34-15-2-1-7-33-18(15)30-19(31-33)29-17-12-3-4-13(17)10-32(9-12)14-5-6-28-16(8-14)21(25,26)27/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,29,31)/t12-,13+,17-
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n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50335333
PNG
(4-(5-Methyl-1H-pyrazol-3-ylamino)-2-m-tolyl-2H-pht...)
Show SMILES Cc1cc(Nc2nn(-c3cccc(C)c3)c(=O)c3ccccc23)[nH]n1
Show InChI InChI=1S/C19H17N5O/c1-12-6-5-7-14(10-12)24-19(25)16-9-4-3-8-15(16)18(23-24)20-17-11-13(2)21-22-17/h3-11H,1-2H3,(H2,20,21,22,23)
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n/an/a 24n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541967
PNG
(CHEMBL4644454)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2C(CCCn2n1)c1ccc(cc1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C25H28F3N7/c1-15-11-21(30-14-29-15)34-12-17-4-5-18(13-34)22(17)31-24-32-23-20(3-2-10-35(23)33-24)16-6-8-19(9-7-16)25(26,27)28/h6-9,11,14,17-18,20,22H,2-5,10,12-13H2,1H3,(H,31,33)/t17-,18+,20?,22-
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n/an/a 25n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50249453
PNG
(2-(2,5-difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-yl...)
Show SMILES Cc1cc(Nc2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)[nH]n1
Show InChI InChI=1S/C19H15F2N5O/c1-11-8-17(24-23-11)22-18-14-4-2-3-5-15(14)19(27)26(25-18)10-12-9-13(20)6-7-16(12)21/h2-9H,10H2,1H3,(H2,22,23,24,25)
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n/an/a 25n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541987
PNG
(CHEMBL4644229)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCCn2n1)c1ccc(F)c(F)c1 |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H26F2N8/c1-14-9-20(27-13-26-14)31-11-15-3-4-16(12-31)21(15)28-22-29-23-32(7-2-8-33(23)30-22)17-5-6-18(24)19(25)10-17/h5-6,9-10,13,15-16,21H,2-4,7-8,11-12H2,1H3,(H,28,30)/t15-,16+,21-
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n/an/a 25n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541971
PNG
(CHEMBL4646041)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(C)ncn1)[C@H]2Nc1nc2N(CCn2n1)c1ccc(cc1)C(F)(F)F |r,TLB:9:7:16:3.2|
Show InChI InChI=1S/C23H25F3N8/c1-14-10-19(28-13-27-14)32-11-15-2-3-16(12-32)20(15)29-21-30-22-33(8-9-34(22)31-21)18-6-4-17(5-7-18)23(24,25)26/h4-7,10,13,15-16,20H,2-3,8-9,11-12H2,1H3,(H,29,31)/t15-,16+,20-
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n/an/a 26n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50543134
PNG
(CHEMBL4645689)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nnc(C)o1)[C@H]2Nc1nc2c(OC(C)C(F)(F)F)ccc(n2n1)C(F)(F)F |r,TLB:9:7:15:3.2|
Show InChI InChI=1S/C20H21F6N7O2/c1-9(19(21,22)23)34-13-5-6-14(20(24,25)26)33-16(13)28-17(31-33)27-15-11-3-4-12(15)8-32(7-11)18-30-29-10(2)35-18/h5-6,9,11-12,15H,3-4,7-8H2,1-2H3,(H,27,31)/t9?,11-,12+,15-
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n/an/a 27n/an/an/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abe...

J Med Chem 63: 8534-8553 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00909
BindingDB Entry DOI: 10.7270/Q2HT2SXX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50335331
PNG
(2-(4-Methoxyphenyl)-4-(5-methyl-1H-pyrazol-3-ylami...)
Show SMILES COc1ccc(cc1)-n1nc(Nc2cc(C)n[nH]2)c2ccccc2c1=O
Show InChI InChI=1S/C19H17N5O2/c1-12-11-17(22-21-12)20-18-15-5-3-4-6-16(15)19(25)24(23-18)13-7-9-14(26-2)10-8-13/h3-11H,1-2H3,(H2,20,21,22,23)
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n/an/a 29n/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A by ELISA

J Med Chem 54: 312-9 (2011)


Article DOI: 10.1021/jm101346r
BindingDB Entry DOI: 10.7270/Q29P32MB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50541977
PNG
(CHEMBL4647524)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1cc(OC)ncn1)[C@H]2Nc1nc2C(CCCCn2n1)c1ccc(F)c(F)c1F |r,TLB:9:7:17:3.2|
Show InChI InChI=1S/C25H28F3N7O/c1-36-20-10-19(29-13-30-20)34-11-14-5-6-15(12-34)23(14)31-25-32-24-17(4-2-3-9-35(24)33-25)16-7-8-18(26)22(28)21(16)27/h7-8,10,13-15,17,23H,2-6,9,11-12H2,1H3,(H,31,33)/t14-,15+,17?,23-
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n/an/a 29n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in tota...

ACS Med Chem Lett 11: 1257-1268 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00109
BindingDB Entry DOI: 10.7270/Q29K4FSG
More data for this
Ligand-Target Pair
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