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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'cannalire' and Initial = 'r'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253154
PNG
(CHEMBL492265 | N-Cyclopropyl-4-methyl-3-(1-(2-meth...)
Show SMILES Cc1ccccc1-c1nncc2cc(ccc12)-c1cc(ccc1C)C(=O)NC1CC1
Show InChI InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
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0.400n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50313107
PNG
(4-chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-1...)
Show SMILES Fc1cccc(F)c1-n1ncc2c(Nc3cc(ccc3Cl)C(=O)NC3CC3)nncc12 |(-6.01,-8.16,;-5.23,-9.48,;-5.98,-10.82,;-5.21,-12.15,;-3.66,-12.13,;-2.9,-10.79,;-1.37,-10.77,;-3.69,-9.47,;-2.93,-8.14,;-3.84,-6.9,;-2.95,-5.64,;-1.48,-6.1,;-.16,-5.33,;-.1,-3.79,;1.27,-3.07,;2.56,-3.9,;3.92,-3.18,;3.98,-1.64,;2.68,-.83,;1.32,-1.54,;.02,-.73,;5.22,-4.01,;5.16,-5.55,;6.59,-3.29,;7.89,-4.12,;8.6,-5.48,;9.43,-4.18,;1.18,-6.08,;1.19,-7.63,;-.14,-8.4,;-1.47,-7.64,)|
Show InChI InChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
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1n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314780
PNG
(CHEMBL1091199 | N-Cyclopropyl-3-(1-(2,4-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
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2.30n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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3.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418613
PNG
(CHEMBL1232887)
Show SMILES Cc1ccc(cc1-c1ccc(cn1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C21H23N3O2/c1-13-2-5-15(21(26)24-17-7-8-17)10-18(13)19-9-6-16(12-22-19)20(25)23-11-14-3-4-14/h2,5-6,9-10,12,14,17H,3-4,7-8,11H2,1H3,(H,23,25)(H,24,26)
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9n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50265033
PNG
(CHEMBL522579 | N-cyclopropyl-2',6-dimethyl-4'-(5-m...)
Show SMILES Cc1nnc(o1)-c1ccc(c(C)c1)-c1cc(ccc1C)C(=O)NC1CC1
Show InChI InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
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10n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50263093
PNG
(6-Methyl-biphenyl-3,4'-dicarboxylic acid 3-cyclopr...)
Show SMILES Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
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12n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replicase polyprotein 1ab


(2019-nCoV)
BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI: 10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM510049
PNG
('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(O)(O)=O |r|
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174n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25980
PNG
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
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240n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Dengue virus)
BDBM50464499
PNG
(CHEMBL4288319)
Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12|
Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H
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252n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as substrate assessed as free enzyme after 1 hr in presence of ss-RNA P...


Eur J Med Chem 143: 1667-1676 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.064
BindingDB Entry DOI: 10.7270/Q26M39GT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25981
PNG
(BMCL18324 Compound 17 | CHEMBL273158 | D3RKN_78 | ...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1
Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
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480n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Dengue virus)
BDBM50464499
PNG
(CHEMBL4288319)
Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12|
Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H
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1.54E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA PolyC as template assessed as free enzyme after 1 hr in presence of ...


Eur J Med Chem 143: 1667-1676 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.064
BindingDB Entry DOI: 10.7270/Q26M39GT
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50464499
PNG
(CHEMBL4288319)
Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12|
Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H
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1.58E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as substrate assessed as enzyme-substrate complex after 1 hr in presenc...


Eur J Med Chem 143: 1667-1676 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.064
BindingDB Entry DOI: 10.7270/Q26M39GT
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50464499
PNG
(CHEMBL4288319)
Show SMILES Fc1ccc(cc1F)C(=O)OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc12 |t:12|
Show InChI InChI=1S/C21H12BrF2NO5S/c22-15-3-1-2-4-19(15)29-13-6-8-18-14(10-13)20(11-31(27,28)25-18)30-21(26)12-5-7-16(23)17(24)9-12/h1-11,25H
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4.33E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA PolyC as template assessed as enzyme-substrate complex after 1 hr in...


Eur J Med Chem 143: 1667-1676 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.064
BindingDB Entry DOI: 10.7270/Q26M39GT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM419120
PNG
(acs.jmedchem.1c00409_ST.487 | cmdc.202100576, 8d(N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI: 10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253154
PNG
(CHEMBL492265 | N-Cyclopropyl-4-methyl-3-(1-(2-meth...)
Show SMILES Cc1ccccc1-c1nncc2cc(ccc12)-c1cc(ccc1C)C(=O)NC1CC1
Show InChI InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
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n/an/a 0.800n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252739
PNG
(CHEMBL494072 | N-Cyclopropyl-4-methyl-3-(2-((2-(4-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1)C(=O)NC1CC1
Show InChI InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)
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n/an/a 0.900n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50509054
PNG
(CHEMBL1232751)
Show SMILES Cc1ccc(cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H27N5O3/c1-14-3-4-15(22(30)26-17-5-6-17)11-19(14)20-12-16-13-25-24(27-18-7-9-32-10-8-18)28-21(16)29(2)23(20)31/h3-4,11-13,17-18H,5-10H2,1-2H3,(H,26,30)(H,25,27,28)
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n/an/a 0.900n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50494296
PNG
(CHEMBL3086685)
Show SMILES Fc1ccc(Nc2ccc3c(OCc4ccc(OCCN5CCOCC5)cc4C3=O)c2)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
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n/an/a 1n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50509055
PNG
(CHEMBL4575052)
Show SMILES OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1 |r|
Show InChI InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50348310
PNG
(CHEMBL1800911 | US8772288, 1)
Show SMILES Cc1ccc(cc1-c1ccc2c(NC(=O)C22CCCC2)c1)C(=O)NC1CC1
Show InChI InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27)
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n/an/a 1.30n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50313107
PNG
(4-chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-1...)
Show SMILES Fc1cccc(F)c1-n1ncc2c(Nc3cc(ccc3Cl)C(=O)NC3CC3)nncc12 |(-6.01,-8.16,;-5.23,-9.48,;-5.98,-10.82,;-5.21,-12.15,;-3.66,-12.13,;-2.9,-10.79,;-1.37,-10.77,;-3.69,-9.47,;-2.93,-8.14,;-3.84,-6.9,;-2.95,-5.64,;-1.48,-6.1,;-.16,-5.33,;-.1,-3.79,;1.27,-3.07,;2.56,-3.9,;3.92,-3.18,;3.98,-1.64,;2.68,-.83,;1.32,-1.54,;.02,-.73,;5.22,-4.01,;5.16,-5.55,;6.59,-3.29,;7.89,-4.12,;8.6,-5.48,;9.43,-4.18,;1.18,-6.08,;1.19,-7.63,;-.14,-8.4,;-1.47,-7.64,)|
Show InChI InChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
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n/an/a 1.40n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM20657
PNG
(4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-m...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 |r|
Show InChI InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50331625
PNG
(5-amino-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphen...)
Show SMILES Cc1ccc(cc1NC(=O)c1cnn(c1N)-c1ccccc1)C(=O)Nc1ccon1
Show InChI InChI=1S/C21H18N6O3/c1-13-7-8-14(20(28)25-18-9-10-30-26-18)11-17(13)24-21(29)16-12-23-27(19(16)22)15-5-3-2-4-6-15/h2-12H,22H2,1H3,(H,24,29)(H,25,26,28)
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n/an/a 3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM20649
PNG
(N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]am...)
Show SMILES CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C
Show InChI InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
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n/an/a 3.10n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50296645
PNG
(CHEMBL559401 | N-cyclopropyl-3-(1-(2,4-difluorophe...)
Show SMILES Cc1ccc(cc1Nc1cc(=O)n(C)c2n(ncc12)-c1ccc(F)cc1F)C(=O)NC1CC1
Show InChI InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
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n/an/a 3.20n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50236473
PNG
((R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbam...)
Show SMILES CC[C@@H](C)Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC
Show InChI InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50327020
PNG
(4-(5-(Isoxazol-3-ylcarbamoyl)-2-methylphenylamino)...)
Show SMILES CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc3ccon3)c2c1C
Show InChI InChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30)
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n/an/a 3.90n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50348880
PNG
(CHEMBL1807446)
Show SMILES Cc1c(cn2ncnc(Nc3cc(ccc3C)C(=O)NC3CC3)c12)C(=O)c1ccccc1
Show InChI InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)
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n/an/a 4n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50492393
PNG
(CHEMBL2401978)
Show SMILES Cc1ccc(cc1NC(=O)c1cnc(s1)-c1ccccc1Cl)C(=O)NC1CC1
Show InChI InChI=1S/C21H18ClN3O2S/c1-12-6-7-13(19(26)24-14-8-9-14)10-17(12)25-20(27)18-11-23-21(28-18)15-4-2-3-5-16(15)22/h2-7,10-11,14H,8-9H2,1H3,(H,24,26)(H,25,27)
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n/an/a 7n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50509059
PNG
(CHEMBL4593539)
Show SMILES CCNC(=O)NCc1ccccc1-c1cc(nc(NCCNC)n1)-c1cnc(NC(C)C)s1
Show InChI InChI=1S/C23H32N8OS/c1-5-25-22(32)27-13-16-8-6-7-9-17(16)18-12-19(31-21(30-18)26-11-10-24-4)20-14-28-23(33-20)29-15(2)3/h6-9,12,14-15,24H,5,10-11,13H2,1-4H3,(H,28,29)(H2,25,27,32)(H,26,30,31)
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n/an/a 7n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50509053
PNG
(CHEMBL4535046)
Show SMILES CNC(=O)c1ccc(C)c(Nc2nncc3n(ncc23)-c2ccccc2)c1
Show InChI InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)24-19-16-11-23-26(18(16)12-22-25-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50327009
PNG
(4-(5-(Cyclopropylcarbamoyl)-2-methylphenylamino)-5...)
Show SMILES CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC3CC3)c2c1C
Show InChI InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
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n/an/a 13n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Dengue virus)
BDBM50464490
PNG
(CHEMBL4282493)
Show SMILES COc1cc(C)c(cc1-c1ccc(s1)C#CCO)C(=O)NS(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of DENV3 full length NS5 RdRp assessed as decrease in dsRNA levels preincubated for 20 mins followed by ss-RNA and ATTO-CTP, ATP, GTP and ...


Eur J Med Chem 143: 1667-1676 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.064
BindingDB Entry DOI: 10.7270/Q26M39GT
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 20n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 30n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI: 10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50398148
PNG
(CHEMBL2177219)
Show SMILES Fc1ccc(Nc2ccc3c(CCCCC3=O)c2)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)
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n/an/a 35n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
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n/an/a 35n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420297
PNG
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI: 10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442806
PNG
(Bonaphthone)
Show SMILES Brc1ccc2C(=O)C(=O)C=Cc2c1 |c:9|
Show InChI InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H
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n/an/a 40n/an/an/an/an/an/a



Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)



Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.12.16.422677
BindingDB Entry DOI: 10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50597664
PNG
(CHEMBL5207119)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI: 10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50361469
PNG
(CHEMBL1938764)
Show SMILES CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
Show InChI InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
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n/an/a 58n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50509052
PNG
(CHEMBL4580637)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc2OCCOc2c1)C(=O)NC1CC1
Show InChI InChI=1S/C20H20N2O4/c1-12-2-3-13(19(23)21-15-5-6-15)10-16(12)22-20(24)14-4-7-17-18(11-14)26-9-8-25-17/h2-4,7,10-11,15H,5-6,8-9H2,1H3,(H,21,23)(H,22,24)
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n/an/a 70n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50263093
PNG
(6-Methyl-biphenyl-3,4'-dicarboxylic acid 3-cyclopr...)
Show SMILES Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CC1
Show InChI InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
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n/an/a 75n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of P38alpha MAPK (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111624
BindingDB Entry DOI: 10.7270/Q2J38WW2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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