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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'espinosa' and Initial = 'j'   
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50102746
PNG
(CHEMBL3343062)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccccc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:15|
Show InChI InChI=1S/C39H54O4/c1-34(2)21-23-39(33(41)42)24-22-37(6)27(28(39)25-34)14-15-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)43-32(40)16-13-26-11-9-8-10-12-26/h8-14,16,28-31H,15,17-25H2,1-7H3,(H,41,42)/b16-13+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
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 2.10E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del estado de Morelos

Curated by ChEMBL


Assay Description
Mixed-type inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method

Eur J Med Chem 87: 316-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.036
BindingDB Entry DOI: 10.7270/Q2DB83NK
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50158368
PNG
(CHEMBL3787288)
Show SMILES [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(=O)OC |r,t:34|
Show InChI InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h19-20,22-23H,9-18H2,1-8H3/t20-,22+,23-,28+,29-,30-,31+/m1/s1
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 3.10E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del Estado de Morelos

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate by Lineweaver-Burk pl...

Bioorg Med Chem Lett 26: 2018-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.082
BindingDB Entry DOI: 10.7270/Q20Z7557
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del Estado de Morelos

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate

Eur J Med Chem 46: 2243-51 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.005
BindingDB Entry DOI: 10.7270/Q2FT8N4M
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50102748
PNG
(CHEMBL3343064)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OCC)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:15|
Show InChI InChI=1S/C32H52O3/c1-9-35-25-13-14-29(6)23(28(25,4)5)12-15-31(8)24(29)11-10-21-22-20-27(2,3)16-18-32(22,26(33)34)19-17-30(21,31)7/h10,22-25H,9,11-20H2,1-8H3,(H,33,34)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
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 4.80E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del estado de Morelos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method

Eur J Med Chem 87: 316-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.036
BindingDB Entry DOI: 10.7270/Q2DB83NK
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del Estado de Morelos

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate

Eur J Med Chem 46: 2243-51 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.005
BindingDB Entry DOI: 10.7270/Q2FT8N4M
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del estado de Morelos

Curated by ChEMBL


Assay Description
Mixed-type inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method

Eur J Med Chem 87: 316-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.036
BindingDB Entry DOI: 10.7270/Q2DB83NK
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50391854
PNG
(CHEMBL463665)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1)C(O)=O |r,c:32|
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1
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 7.10E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del Estado de Morelos

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate

Eur J Med Chem 46: 2243-51 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.005
BindingDB Entry DOI: 10.7270/Q2FT8N4M
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM54263
PNG
((4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1)C(O)=O |c:32|
Show InChI InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
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 8.00E+3n/an/an/an/an/an/an/an/a



Universidad Aut£noma del Estado de Morelos

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate

Eur J Med Chem 46: 2243-51 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.005
BindingDB Entry DOI: 10.7270/Q2FT8N4M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250527
PNG
(CHEMBL4066837)
Show SMILES Cl.[H][C@@]1(CCCN1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N[C@@H](C)CC)nc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H34N4O4S.ClH/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19;/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30);1H/t16-,19+,20-,23+;/m0./s1
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n/an/a 5n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluore...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250537
PNG
(CHEMBL4071843)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(OC)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H39F2N3O6/c1-43-20-26-7-6-10-39(26)34(42)23-14-22(15-28(16-23)44-2)33(41)38-31(13-21-11-24(35)17-25(36)12-21)32(40)30-18-29(19-37-30)45-27-8-4-3-5-9-27/h3-5,8-9,11-12,14-17,26,29-32,37,40H,6-7,10,13,18-20H2,1-2H3,(H,38,41)/t26-,29-,30?,31+,32-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6683
PNG
(aminoimidazo[1,2-a]pyridine deriv. 18 | {2-amino-6...)
Show SMILES Nc1nc2ccc(cn2c1C(=S)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 26n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6684
PNG
(aminoimidazo[1,2-a]pyridine deriv. 20 | {2-amino-6...)
Show SMILES COc1cc(F)c(C(=S)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 29n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6687
PNG
(6-[(2-chloro-6-fluorophenyl)carbonyl]-3-[(2,6-difl...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C21H11ClF3N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 33n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6686
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(cn23)C(=O)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C22H12Cl2F2N4O3/c23-11-2-1-3-12(24)16(11)19(31)9-4-5-15-29-21(27)18(30(15)8-9)20(32)17-13(25)6-10(22(28)33)7-14(17)26/h1-8H,27H2,(H2,28,33)
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n/an/a 46n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6702
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cc(O)cc1F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H11Cl2F2N3O3/c22-11-2-1-3-12(23)16(11)19(30)9-4-5-15-27-21(26)18(28(15)8-9)20(31)17-13(24)6-10(29)7-14(17)25/h1-8,29H,26H2
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n/an/a 52n/an/an/an/an/a25



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6697
PNG
(6-[(2,6-dichlorophenyl)carbonyl]-3-[(2,6-difluorop...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H11Cl2F2N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 53n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6689
PNG
((2E)-3-{2-amino-3-[(2,6-difluorophenyl)carbonyl]im...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C/C#N)\c1c(F)cccc1F
Show InChI InChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+
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n/an/a 53n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6677
PNG
(3,6-bis[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 57n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6688
PNG
(3-[(2,6-difluorophenyl)carbonyl]-6-[1-(2,6-difluor...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C)c1c(F)cccc1F
Show InChI InChI=1S/C22H13F4N3O/c1-11(18-13(23)4-2-5-14(18)24)12-8-9-17-28-22(27)20(29(17)10-12)21(30)19-15(25)6-3-7-16(19)26/h2-10H,1,27H2
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n/an/a 63n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6680
PNG
(6-[(2,6-difluorophenyl)carbonyl]-3-[(2-methoxyphen...)
Show SMILES COc1ccccc1C(=O)c1c(N)nc2ccc(cn12)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C22H15F2N3O3/c1-30-16-8-3-2-5-13(16)21(29)19-22(25)26-17-10-9-12(11-27(17)19)20(28)18-14(23)6-4-7-15(18)24/h2-11H,25H2,1H3
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n/an/a 68n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250536
PNG
(CHEMBL4077530)
Show SMILES Cl.[H][C@@]1(CO[C@@H](OCC(C)(C)C)[C@H](C)N1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r|
Show InChI InChI=1S/C21H32F2N2O4.ClH/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14;/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26);1H/t12-,17-,18+,19-,20-;/m0./s1
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n/an/a 79n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluore...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250536
PNG
(CHEMBL4077530)
Show SMILES Cl.[H][C@@]1(CO[C@@H](OCC(C)(C)C)[C@H](C)N1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r|
Show InChI InChI=1S/C21H32F2N2O4.ClH/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14;/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26);1H/t12-,17-,18+,19-,20-;/m0./s1
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n/an/a 90n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6679
PNG
(3-[(2,6-difluoro-4-methoxyphenyl)carbonyl]-6-[(2,6...)
Show SMILES COc1cc(F)c(C(=O)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O3/c1-32-11-7-14(25)18(15(26)8-11)21(31)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 91n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6688
PNG
(3-[(2,6-difluorophenyl)carbonyl]-6-[1-(2,6-difluor...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C)c1c(F)cccc1F
Show InChI InChI=1S/C22H13F4N3O/c1-11(18-13(23)4-2-5-14(18)24)12-8-9-17-28-22(27)20(29(17)10-12)21(30)19-15(25)6-3-7-16(19)26/h2-10H,1,27H2
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n/an/a 93n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6685
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H11Cl2F2N3O4/c23-11-2-1-3-12(24)16(11)19(30)9-4-5-15-28-21(27)18(29(15)8-9)20(31)17-13(25)6-10(22(32)33)7-14(17)26/h1-8H,27H2,(H,32,33)
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n/an/a 95n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6690
PNG
(6-[(Z)-1-(2,6-difluorophenyl)-2-(1H-1,2,3,4-tetraz...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=Cc1nnn[nH]1)c1c(F)cccc1F |w:21.24|
Show InChI InChI=1S/C23H13F4N7O/c24-13-3-1-4-14(25)19(13)12(9-17-30-32-33-31-17)11-7-8-18-29-23(28)21(34(18)10-11)22(35)20-15(26)5-2-6-16(20)27/h1-10H,28H2,(H,30,31,32,33)
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n/an/a 96n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250530
PNG
(CHEMBL4081363)
Show SMILES Cl.[H][C@@]1(CO[C@@H](OCC2CCCCC2)[C@H](C)N1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r|
Show InChI InChI=1S/C23H34F2N2O4.ClH/c1-14-23(30-12-16-6-4-3-5-7-16)31-13-21(26-14)22(29)20(27-15(2)28)10-17-8-18(24)11-19(25)9-17;/h8-9,11,14,16,20-23,26,29H,3-7,10,12-13H2,1-2H3,(H,27,28);1H/t14-,20-,21+,22-,23+;/m0./s1
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n/an/a 99n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluore...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250527
PNG
(CHEMBL4066837)
Show SMILES Cl.[H][C@@]1(CCCN1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N[C@@H](C)CC)nc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H34N4O4S.ClH/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19;/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30);1H/t16-,19+,20-,23+;/m0./s1
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n/an/a 101n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6678
PNG
(3-[(2-chloro-6-fluorophenyl)carbonyl]-6-[(2,6-difl...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1Cl)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11ClF3N3O2/c22-11-3-1-4-12(23)16(11)20(30)18-21(26)27-15-8-7-10(9-28(15)18)19(29)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 102n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6687
PNG
(6-[(2-chloro-6-fluorophenyl)carbonyl]-3-[(2,6-difl...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C21H11ClF3N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 104n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6683
PNG
(aminoimidazo[1,2-a]pyridine deriv. 18 | {2-amino-6...)
Show SMILES Nc1nc2ccc(cn2c1C(=S)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 105n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6681
PNG
(3-[(2,6-dichlorophenyl)carbonyl]-6-[(2,6-difluorop...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11Cl2F2N3O2/c22-11-3-1-4-12(23)16(11)20(30)18-21(26)27-15-8-7-10(9-28(15)18)19(29)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 121n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6677
PNG
(3,6-bis[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 122n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6679
PNG
(3-[(2,6-difluoro-4-methoxyphenyl)carbonyl]-6-[(2,6...)
Show SMILES COc1cc(F)c(C(=O)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O3/c1-32-11-7-14(25)18(15(26)8-11)21(31)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 132n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6684
PNG
(aminoimidazo[1,2-a]pyridine deriv. 20 | {2-amino-6...)
Show SMILES COc1cc(F)c(C(=S)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 143n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6686
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(cn23)C(=O)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C22H12Cl2F2N4O3/c23-11-2-1-3-12(24)16(11)19(31)9-4-5-15-29-21(27)18(30(15)8-9)20(32)17-13(25)6-10(22(28)33)7-14(17)26/h1-8H,27H2,(H2,28,33)
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n/an/a 154n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6689
PNG
((2E)-3-{2-amino-3-[(2,6-difluorophenyl)carbonyl]im...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C/C#N)\c1c(F)cccc1F
Show InChI InChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+
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n/an/a 160n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6682
PNG
(aminoimidazo[1,2-a]pyridine deriv. 17 | {2-amino-6...)
Show SMILES Nc1nc2ccc(cn2c1C(=S)c1ccccc1)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H13F2N3OS/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
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n/an/a 165n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250530
PNG
(CHEMBL4081363)
Show SMILES Cl.[H][C@@]1(CO[C@@H](OCC2CCCCC2)[C@H](C)N1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r|
Show InChI InChI=1S/C23H34F2N2O4.ClH/c1-14-23(30-12-16-6-4-3-5-7-16)31-13-21(26-14)22(29)20(27-15(2)28)10-17-8-18(24)11-19(25)9-17;/h8-9,11,14,16,20-23,26,29H,3-7,10,12-13H2,1-2H3,(H,27,28);1H/t14-,20-,21+,22-,23+;/m0./s1
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n/an/a 205n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6681
PNG
(3-[(2,6-dichlorophenyl)carbonyl]-6-[(2,6-difluorop...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11Cl2F2N3O2/c22-11-3-1-4-12(23)16(11)20(30)18-21(26)27-15-8-7-10(9-28(15)18)19(29)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 209n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6682
PNG
(aminoimidazo[1,2-a]pyridine deriv. 17 | {2-amino-6...)
Show SMILES Nc1nc2ccc(cn2c1C(=S)c1ccccc1)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H13F2N3OS/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
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n/an/a 214n/an/an/an/a7.022



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50250529
PNG
(CHEMBL4089395)
Show SMILES OC(=O)C(F)(F)F.[H][C@@]1(CO[C@H](CN1)OCC1CCCCC1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r|
Show InChI InChI=1S/C22H32F2N2O4.C2HF3O2/c1-14(27)26-19(9-16-7-17(23)10-18(24)8-16)22(28)20-13-30-21(11-25-20)29-12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27);(H,6,7)/t19-,20+,21+,22-;/m0./s1
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n/an/a 220n/an/an/an/an/an/a



Lilly SA

Curated by ChEMBL


Assay Description
Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluore...

J Med Chem 60: 9807-9820 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01304
BindingDB Entry DOI: 10.7270/Q29S1TGX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6678
PNG
(3-[(2-chloro-6-fluorophenyl)carbonyl]-6-[(2,6-difl...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1Cl)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11ClF3N3O2/c22-11-3-1-4-12(23)16(11)20(30)18-21(26)27-15-8-7-10(9-28(15)18)19(29)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 239n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6676
PNG
(3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1ccccc1)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
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n/an/a 324n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6676
PNG
(3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1ccccc1)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
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n/an/a 326n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM6685
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H11Cl2F2N3O4/c23-11-2-1-3-12(24)16(11)19(30)9-4-5-15-28-21(27)18(29(15)8-9)20(31)17-13(25)6-10(22(32)33)7-14(17)26/h1-8H,27H2,(H,32,33)
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n/an/a 328n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6681
PNG
(3-[(2,6-dichlorophenyl)carbonyl]-6-[(2,6-difluorop...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11Cl2F2N3O2/c22-11-3-1-4-12(23)16(11)20(30)18-21(26)27-15-8-7-10(9-28(15)18)19(29)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 359n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6692
PNG
(6-[(2-chlorophenyl)carbonyl]-3-[(2,6-difluoropheny...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C21H12ClF2N3O2/c22-13-5-2-1-4-12(13)19(28)11-8-9-16-26-21(25)18(27(16)10-11)20(29)17-14(23)6-3-7-15(17)24/h1-10H,25H2
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n/an/a 428n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6684
PNG
(aminoimidazo[1,2-a]pyridine deriv. 20 | {2-amino-6...)
Show SMILES COc1cc(F)c(C(=S)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 464n/an/an/an/an/a25



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Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....

Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
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