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Compile Data Set for Download or QSAR

Found 1664 hits with Last Name = 'scapin' and Initial = 'g'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50373455
PNG
(CHEMBL261107)
Show SMILES OP(O)(=O)C(F)(F)c1cc2ccccc2cc1Br
Show InChI InChI=1S/C11H8BrF2O3P/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13,14)18(15,16)17/h1-6H,(H2,15,16,17)
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1.79E+5n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by fluorescein diphosphate assay


Bioorg Med Chem Lett 18: 3200-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.064
BindingDB Entry DOI: 10.7270/Q24M95DX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16015
PNG
(CHEMBL252967 | N-cyclopropyl-4-[4-(3,4-dichlorophe...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCN(C)CC1
Show InChI InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
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n/an/a 0.0780n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
HTRF relies on fluorescence resonance energy transfer (FRET) between the donor, a europium cryptate (EuK), and the acceptor, the light harvesting pro...


Chem Biol 10: 705-12 (2003)


Article DOI: 10.1016/S1074-5521(03)00159-5
BindingDB Entry DOI: 10.7270/Q2DJ5CWZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122387
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl3FN3O2/c26-20-2-1-3-21(27)24(20)32-23-12-16(34-15-6-8-30-9-7-15)11-18(19(23)13-31-25(32)33)17-5-4-14(29)10-22(17)28/h1-5,10-12,15,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122386
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122385
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(15-31-10-8-29-9-11-31)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,29H,8-11,14-15H2,(H,30,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
MAP Kinase p38 alpha Mutant (G110A)


(Mus musculus (mouse))
BDBM15240
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
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n/an/a 0.100n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170939
PNG
(CHEMBL3806052)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3nccnc3c2C1
Show InChI InChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(5-10)17-15(21)6-11(9-27-17)25-7-13-16(8-25)24-26-18(13)22-3-4-23-26/h1-5,11,15,17H,6-9,21H2/t11-,15+,17-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM15240
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
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n/an/a 0.130n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122390
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3FN4O/c26-20-2-1-3-21(27)24(20)33-23-11-15(14-32-8-6-30-7-9-32)10-18(19(23)13-31-25(33)34)17-5-4-16(29)12-22(17)28/h1-5,10-12,30H,6-9,13-14H2,(H,31,34)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170919
PNG
(CHEMBL3805966)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
MAP Kinase p38 alpha Mutant (G110D)


(Mus musculus (mouse))
BDBM15240
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
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n/an/a 0.140n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50371255
PNG
(CHEMBL1203953)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H20F7N5O/c24-14-3-1-12(2-4-14)7-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-15(31)8-13-9-17(26)18(27)11-16(13)25/h1-4,9,11,15,19H,5-8,10,31H2/t15-,19-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122379
PNG
(7-(1-tert-Butyl-piperidin-4-yl)-5-(2-chloro-4-fluo...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H29Cl3FN3O/c1-29(2,3)35-11-9-17(10-12-35)18-13-21(20-8-7-19(33)15-25(20)32)22-16-34-28(37)36(26(22)14-18)27-23(30)5-4-6-24(27)31/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,34,37)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122384
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3N3O2/c26-20-5-2-1-4-17(20)18-12-16(33-15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM17060
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(p...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H21Cl2F2N3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(28)12-22(17)29/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50374938
PNG
(CHEMBL402163)
Show SMILES CS(=O)(=O)c1ccc(-c2noc(n2)[C@@H](CC2CC2)[C@H](N)C(F)=C2CCCC2)c(Cl)c1
Show InChI InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 expressed in insect cell


Bioorg Med Chem Lett 18: 2409-13 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.050
BindingDB Entry DOI: 10.7270/Q2HD7WJ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170922
PNG
(CHEMBL3805629)
Show SMILES Cc1nc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170923
PNG
(CHEMBL3806041)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nnc(C4CC4)n3c2C1
Show InChI InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Phosphodiesterase Type 3 (PDE3B)


(Homo sapiens (Human))
BDBM15337
PNG
((5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-...)
Show SMILES C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
Show InChI InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1
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n/an/a 0.270n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
PDE activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using scintillation proximity assay (SPA). [3H]-AMP was captured by t...


Biochemistry 43: 6091-100 (2004)


Article DOI: 10.1021/bi049868i
BindingDB Entry DOI: 10.7270/Q2DR2SQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM13528
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C19H22F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)27-6-1-3-24-19(29)17(27)11-26-5-2-4-25-26/h2,4-5,8,10,13,17H,1,3,6-7,9,11,23H2,(H,24,29)/t13-,17-/m1/s1
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n/an/a 0.290n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 49-52 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.099
BindingDB Entry DOI: 10.7270/Q2F47MC2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122382
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-[1-(1-cyclopropyl-e...)
Show SMILES CC(C1CC1)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H29Cl3FN3O/c1-17(18-5-6-18)36-11-9-19(10-12-36)20-13-23(22-8-7-21(34)15-27(22)33)24-16-35-30(38)37(28(24)14-20)29-25(31)3-2-4-26(29)32/h2-4,7-8,13-15,17-19H,5-6,9-12,16H2,1H3,(H,35,38)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232520
PNG
((2R)-4-oxo-4-[3-(trifluoromethyl)-8-[2-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C24H20F9N5O/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30/h1-4,8,11,14,19H,5-7,9-10,34H2/t14-,19?/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232506
PNG
(2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H20F7N5O2/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25/h1-4,8,10,14,19-20,37H,5-7,9,31H2/t14-,19?,20?/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232518
PNG
((2R)-4-oxo-4-[8-(pyridin-2-ylmethyl)-3-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H20F6N6O/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14/h1-4,8,11,13,18H,5-7,9-10,29H2/t13-,18?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122377
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclobutyl-piper...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC1)C1CCC1
Show InChI InChI=1S/C29H27Cl3FN3O/c30-24-5-2-6-25(31)28(24)36-27-14-18(17-9-11-35(12-10-17)20-3-1-4-20)13-22(23(27)16-34-29(36)37)21-8-7-19(33)15-26(21)32/h2,5-8,13-15,17,20H,1,3-4,9-12,16H2,(H,34,37)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232503
PNG
((2R)-4-[8-(4-methoxybenzyl)-3-(trifluoromethyl)-5,...)
Show SMILES COc1ccc(CC2N(CCn3c2nnc3C(F)(F)F)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
Show InChI InChI=1S/C24H23F6N5O2/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25/h2-5,10,12,15,20H,6-9,11,31H2,1H3/t15-,20?/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232501
PNG
((2R)-4-[8-(2-fluorobenzyl)-3-(trifluoromethyl)-5,6...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H20F7N5O/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25/h1-4,8,11,14,19H,5-7,9-10,31H2/t14-,19?/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM13527
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H23F3N4O2/c22-16-12-18(24)17(23)9-13(16)8-14(25)10-20(29)28-7-3-6-27-21(30)19(28)11-15-4-1-2-5-26-15/h1-2,4-5,9,12,14,19H,3,6-8,10-11,25H2,(H,27,30)/t14-,19-/m1/s1
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n/an/a 0.490n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 49-52 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.099
BindingDB Entry DOI: 10.7270/Q2F47MC2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122395
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclopropylmethy...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC2CC2)CC1
Show InChI InChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122405
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES CN1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170953
PNG
(CHEMBL3805154)
Show SMILES Cc1cc(O)n2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O2/c1-9-2-18(29)28-20(25-9)12-6-27(7-17(12)26-28)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19,29H,3,6-8,24H2,1H3/t10-,16+,19-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122391
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(31-15-8-10-29-11-9-15)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29,31H,8-11,14H2,(H,30,33)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170929
PNG
(CHEMBL3805751)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232506
PNG
(2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H20F7N5O2/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25/h1-4,8,10,14,19-20,37H,5-7,9,31H2/t14-,19?,20?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170921
PNG
(CHEMBL3806023)
Show SMILES Cc1nnc2ncc3CN(Cc3n12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H21F3N6/c1-10-26-27-20-25-7-11-8-28(9-19(11)29(10)20)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170957
PNG
(CHEMBL3806157)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122376
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclobutylmethyl...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C30H29Cl3FN3O/c31-25-5-2-6-26(32)29(25)37-28-14-20(19-9-11-36(12-10-19)17-18-3-1-4-18)13-23(24(28)16-35-30(37)38)22-8-7-21(34)15-27(22)33/h2,5-8,13-15,18-19H,1,3-4,9-12,16-17H2,(H,35,38)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170934
PNG
(CHEMBL3806021)
Show SMILES Cc1ccnc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O/c1-10-2-3-25-20-13-7-27(8-18(13)26-28(10)20)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170952
PNG
(CHEMBL3806310)
Show SMILES Cc1cc(O)nc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122383
PNG
(1-(2,6-Dichloro-phenyl)-5-(2,4-difluoro-phenyl)-7-...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl2F2N4O/c26-20-2-1-3-21(27)24(20)33-23-12-16(32-15-6-8-30-9-7-15)11-18(19(23)13-31-25(33)34)17-5-4-14(28)10-22(17)29/h1-5,10-12,15,30,32H,6-9,13H2,(H,31,34)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122389
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 277-80 (2002)


Article DOI: 10.1016/s0960-894x(02)00752-7
BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50232510
PNG
((2R)-4-[8-benzyl-3-(trifluoromethyl)-5,6-dihydro[1...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H21F6N5O/c24-16-12-18(26)17(25)10-14(16)9-15(30)11-20(35)33-6-7-34-21(31-32-22(34)23(27,28)29)19(33)8-13-4-2-1-3-5-13/h1-5,10,12,15,19H,6-9,11,30H2/t15-,19?/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50212925
PNG
((1S,2R,5S)-5-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)...)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cncnc2C1
Show InChI InChI=1S/C18H19F3N4/c19-14-5-16(21)15(20)4-13(14)12-2-1-11(3-17(12)22)25-7-10-6-23-9-24-18(10)8-25/h4-6,9,11-12,17H,1-3,7-8,22H2/t11-,12+,17-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 3877-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.106
BindingDB Entry DOI: 10.7270/Q20K2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170920
PNG
(CHEMBL3806029)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H20F3N5O/c1-10-2-19-25-6-11-7-27(8-18(11)28(19)26-10)12-3-17(24)20(29-9-12)13-4-15(22)16(23)5-14(13)21/h2,4-6,12,17,20H,3,7-9,24H2,1H3/t12-,17+,20-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170927
PNG
(CHEMBL3806216)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1
Show InChI InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170956
PNG
(CHEMBL3805294)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H21F2N5O/c1-11-4-19-24-7-12-8-26(9-18(12)27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-5,7,14,17,20H,6,8-10,23H2,1H3/t14-,17+,20-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.020
BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM15242
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(cc2N(C(=O)CCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
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n/an/a 0.740n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Mus musculus (mouse))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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n/an/a 0.800n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with wild-type or mutant p38alpha enzymes, and substrates in the presence ATP/[gam...


Nat Struct Biol 10: 764-9 (2003)


Article DOI: 10.1038/nsb949
BindingDB Entry DOI: 10.7270/Q2SX6BF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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