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Compile Data Set for Download or QSAR

Found 8501 hits with Last Name = 'lee' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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0.00230n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50214974
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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0.00483n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50214981
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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0.0102n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220995
PNG
(CHEMBL77788)
Show SMILES COc1ccc(\C=N\NC(C)=O)cc1OC1CCCC1
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0.0190n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221005
PNG
(CHEMBL75684)
Show SMILES CCC(=O)N\N=C(/C)c1ccc(OC)c(OC2CCCC2)c1
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0.0420n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220998
PNG
(CHEMBL76382)
Show SMILES COc1ccc(\C=N\N=C(\N)S)cc1OC1CCCC1
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0.0460n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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0.0480n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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0.0497n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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0.0541n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221003
PNG
(CHEMBL432348)
Show SMILES COc1ccc(\C=N\NC(N)=O)cc1OC1CCCC1
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0.0690n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220997
PNG
(CHEMBL78237)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(C)=O
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0.0920n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101410
PNG
((trans,trans)-1-bromo-2,5-bis-(3-hydroxycarbonyl-4...)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(\C=C\c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+
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0.110n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101411
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C/c2ccc(\C=C/c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1-,7-3-
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0.130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221006
PNG
(CHEMBL77358)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(N)=O
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0.146n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50304633
PNG
(9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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0.170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101413
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(\C=C/c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3-
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0.190n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253105
PNG
(6-Chloro-N-cyclopropyl-7-(1-((S)-3-methylmorpholin...)
Show SMILES CNc1noc2c(c(Cl)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C21H20ClN5O2/c1-12-11-28-8-7-27(12)21-15-4-3-13(9-14(15)10-24-25-21)18-17(22)6-5-16-19(18)29-26-20(16)23-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)/t12-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253148
PNG
(CHEMBL522689 | N-(S)-sec-Butyl-6-(6-methyl-3-(meth...)
Show SMILES CC[C@H](C)Nc1nncc2cc(ccc12)-c1c(C)ccc2c(NC)noc12 |r|
Show InChI InChI=1S/C21H23N5O/c1-5-13(3)24-21-16-9-7-14(10-15(16)11-23-25-21)18-12(2)6-8-17-19(18)27-26-20(17)22-4/h6-11,13H,5H2,1-4H3,(H,22,26)(H,24,25)/t13-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101412
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C/c2ccc(\C=C\c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1-,7-3+
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0.270n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252776
PNG
(CHEMBL495493 | N-Ethyl-6-methyl-7-(1-((S)-3-methyl...)
Show SMILES CCNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C23H25N5O2/c1-4-24-22-19-7-5-14(2)20(21(19)30-27-22)16-6-8-18-17(11-16)12-25-26-23(18)28-9-10-29-13-15(28)3/h5-8,11-12,15H,4,9-10,13H2,1-3H3,(H,24,27)/t15-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253102
PNG
(6-Methyl-7-(1-((S)-3-methylmorpholino)phthalazin-6...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(N)noc12 |r|
Show InChI InChI=1S/C21H21N5O2/c1-12-3-5-17-19(28-25-20(17)22)18(12)14-4-6-16-15(9-14)10-23-24-21(16)26-7-8-27-11-13(26)2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,25)/t13-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253150
PNG
(CHEMBL493496 | N,6-Dimethyl-7-(1-((R)-3-methylmorp...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C22H23N5O2/c1-13-4-6-18-20(29-26-21(18)23-3)19(13)15-5-7-17-16(10-15)11-24-25-22(17)27-8-9-28-12-14(27)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,23,26)/t14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50055499
PNG
(CHEMBL3326002)
Show SMILES CCCCNc1ncc2c(nn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1 |r,wU:12.11,wD:15.15,(-2.75,-7.06,;-1.43,-6.29,;-.1,-7.06,;1.25,-6.3,;2.58,-7.07,;3.91,-6.3,;3.91,-4.75,;5.24,-3.99,;6.57,-4.75,;8.05,-4.27,;8.96,-5.52,;8.05,-6.78,;8.53,-8.25,;10.03,-8.56,;10.5,-10.03,;9.47,-11.17,;9.94,-12.64,;7.96,-10.85,;7.49,-9.39,;6.57,-6.3,;5.24,-7.07,;8.53,-2.8,;10.04,-2.49,;10.51,-1.03,;9.49,.13,;7.98,-.2,;7.5,-1.67,;9.97,1.58,;8.48,1.99,;9.57,3.09,;11.48,1.89,;12.49,.74,;13.99,1.03,;14.49,2.48,;13.47,3.64,;11.96,3.35,)|
Show InChI InChI=1/C25H34N6O4S/c1-2-3-12-26-25-27-17-22-23(29-31(24(22)28-25)19-6-8-20(32)9-7-19)18-4-10-21(11-5-18)36(33,34)30-13-15-35-16-14-30/h4-5,10-11,17,19-20,32H,2-3,6-9,12-16H2,1H3,(H,26,27,28)/t19-,20-
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0.330n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay


J Med Chem 57: 7031-41 (2014)


Article DOI: 10.1021/jm500749d
BindingDB Entry DOI: 10.7270/Q2K075XQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220999
PNG
(CHEMBL77745)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\N=C(\N)S
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0.336n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2355-8 (2003)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.400n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant of compound on ligand binding to aggregates of Amyloid beta was measured by comparing with [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383200
PNG
(CHEMBL2032026)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C28H25N5O5/c1-18-26(28(36)33(32(18)14-15-34)19-6-4-3-5-7-19)27(35)31-25-11-9-21(17-30-25)38-24-12-13-29-23-16-20(37-2)8-10-22(23)24/h3-13,16-17,34H,14-15H2,1-2H3,(H,30,31,35)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252735
PNG
(CHEMBL495084 | N-Cyclopropyl-6-methyl-7-(1-o-tolyl...)
Show SMILES Cc1ccccc1-c1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12
Show InChI InChI=1S/C26H22N4O/c1-15-5-3-4-6-20(15)24-21-12-8-17(13-18(21)14-27-29-24)23-16(2)7-11-22-25(23)31-30-26(22)28-19-9-10-19/h3-8,11-14,19H,9-10H2,1-2H3,(H,28,30)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253103
PNG
(7-(1-Isopropoxyphthalazin-6-yl)-N,6-dimethylbenzo[...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(OC(C)C)nncc2c1
Show InChI InChI=1S/C20H20N4O2/c1-11(2)25-20-15-8-6-13(9-14(15)10-22-23-20)17-12(3)5-7-16-18(17)26-24-19(16)21-4/h5-11H,1-4H3,(H,21,24)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253149
PNG
(6-Chloro-N-isopropyl-7-(1-((S)-3-methylmorpholino)...)
Show SMILES CC(C)Nc1noc2c(c(Cl)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C23H24ClN5O2/c1-13(2)26-22-18-6-7-19(24)20(21(18)31-28-22)15-4-5-17-16(10-15)11-25-27-23(17)29-8-9-30-12-14(29)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,26,28)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252777
PNG
(CHEMBL523374 | N,6-Dimethyl-7-(1-((S)-3-methylmorp...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C22H23N5O2/c1-13-4-6-18-20(29-26-21(18)23-3)19(13)15-5-7-17-16(10-15)11-24-25-22(17)27-8-9-28-12-14(27)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,23,26)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50304635
PNG
(9-(5'-Ethylaminocarbonyl-4-thio-beta-D-ribofuranos...)
Show SMILES CCNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C19H21IN6O3S/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252775
PNG
(6-(3-(cyclopropylamino)-6-methylbenzo[d]isoxazol-7...)
Show SMILES CC(C)Nc1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12
Show InChI InChI=1S/C22H23N5O/c1-12(2)24-21-17-9-5-14(10-15(17)11-23-26-21)19-13(3)4-8-18-20(19)28-27-22(18)25-16-6-7-16/h4-5,8-12,16H,6-7H2,1-3H3,(H,24,26)(H,25,27)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253147
PNG
(CHEMBL494305 | N-Isopropyl-6-(6-methyl-3-(methylam...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(NC(C)C)nncc2c1
Show InChI InChI=1S/C20H21N5O/c1-11(2)23-20-15-8-6-13(9-14(15)10-22-24-20)17-12(3)5-7-16-18(17)26-25-19(16)21-4/h5-11H,1-4H3,(H,21,25)(H,23,24)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Tyrosine Kinase c-Met Mutant (H1094R)


(Homo sapiens (Human))
BDBM24466
PNG
(1-(2-hydroxy-2-methylpropyl)-N-{5-[(7-methoxyquino...)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C30H29N5O5/c1-19-27(29(37)35(20-8-6-5-7-9-20)34(19)18-30(2,3)38)28(36)33-26-13-11-22(17-32-26)40-25-14-15-31-24-16-21(39-4)10-12-23(24)25/h5-17,38H,18H2,1-4H3,(H,32,33,36)
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0.5 -52.6n/an/an/an/an/a7.422



Amgen



Assay Description
In vitro kinase assays were done to establish IC50 values against recombinant enzymes using homogeneous time-resolved fluorescence (HTRF) assay. For ...


J Med Chem 51: 3688-91 (2008)


Article DOI: 10.1021/jm800401t
BindingDB Entry DOI: 10.7270/Q2FF3QNG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50135703
PNG
(CHEMBL345732 | CHEMBL99367 | Trimethyl-[2-(pyridin...)
Show SMILES C[N+](C)(C)CCOc1cccnc1
Show InChI InChI=1S/C10H17N2O/c1-12(2,3)7-8-13-10-5-4-6-11-9-10/h4-6,9H,7-8H2,1-3H3/q+1
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0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards nicotinic acetylcholine receptor alpha4-beta2 from rat brain homogenates


Bioorg Med Chem Lett 14: 523-6 (2003)


BindingDB Entry DOI: 10.7270/Q20P117F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM82122
PNG
(Vinylsulfone, 7)
Show SMILES SC\C=C\S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H14O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-10,12,19H,11H2/b12-4+
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0.530n/an/an/an/an/an/an/an/a



University of Notre Dame



Assay Description
Inhibition assay using matrix metalloproteinase (MMP-2).


Chem Biol Drug Des 74: 527-34 (2009)

Checked by Author
Article DOI: 10.1111/j.1747-0285.2009.00881.x
BindingDB Entry DOI: 10.7270/Q20P0XJV
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383172
PNG
(CHEMBL2031912)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C31H27FN4O5/c1-35-29(19-13-15-40-18-19)28(31(38)36(35)21-6-4-3-5-7-21)30(37)34-20-8-11-27(24(32)16-20)41-26-12-14-33-25-17-22(39-2)9-10-23(25)26/h3-12,14,16-17,19H,13,15,18H2,1-2H3,(H,34,37)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383168
PNG
(CHEMBL2032015)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C31H24N6O4/c1-36-29(24-10-6-7-16-32-24)28(31(39)37(36)20-8-4-3-5-9-20)30(38)35-27-14-12-22(19-34-27)41-26-15-17-33-25-18-21(40-2)11-13-23(25)26/h3-19H,1-2H3,(H,34,35,38)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253104
PNG
(CHEMBL521860 | N-(6-Methyl-7-(1-((S)-3-methylmorph...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(NC(C)=O)noc12 |r|
Show InChI InChI=1S/C23H23N5O3/c1-13-4-6-19-21(31-27-22(19)25-15(3)29)20(13)16-5-7-18-17(10-16)11-24-26-23(18)28-8-9-30-12-14(28)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,25,27,29)/t14-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383169
PNG
(CHEMBL2032014)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C31H24N6O4/c1-36-29(20-12-15-32-16-13-20)28(31(39)37(36)21-6-4-3-5-7-21)30(38)35-27-11-9-23(19-34-27)41-26-14-17-33-25-18-22(40-2)8-10-24(25)26/h3-19H,1-2H3,(H,34,35,38)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314782
PNG
(CHEMBL1089866 | N-Cyclopropyl-3-(1-(2,4-difluoroph...)
Show SMILES CCn1c2n(ncc2cc(-c2cc(ccc2C)C(=O)NC2CC2)c1=O)-c1ccc(F)cc1F
Show InChI InChI=1S/C25H22F2N4O2/c1-3-30-24-16(13-28-31(24)22-9-6-17(26)12-21(22)27)11-20(25(30)33)19-10-15(5-4-14(19)2)23(32)29-18-7-8-18/h4-6,9-13,18H,3,7-8H2,1-2H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM360269
PNG
((S)-(1-methyl- | US9828339, Example 174)
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US Patent
0.610n/an/an/an/an/an/an/an/a



DONG-A ST CO., LTD

US Patent




US Patent US9828339 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50214980
PNG
((2R,3R,4S)-2-(2-chloro-6-(2-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc12
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-4-2-1-3-8(9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
More data for this
Ligand-Target Pair
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