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13 similar compounds to monomer 50241178

Compile data set for download or QSAR
Wt: 486.5
BDBM50103103
Wt: 423.5
BDBM50146370
Wt: 395.4
BDBM50146371
Wt: 339.3
BDBM50146372
Wt: 367.4
BDBM50146373
Wt: 422.5
BDBM50146374
Wt: 191.2
BDBM50199612
Wt: 542.4
BDBM50221328
Wt: 592.5
BDBM50221329
Wt: 596.9
BDBM50221330
Wt: 592.5
BDBM50221331
Wt: 539.6
BDBM50269846
Wt: 511.5
BDBM50269848

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50103103,50146370,50146371,50146372,50146373,50146374,50199612,50221328,50221329,50221330,50221331,50269846,50269848   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199612
PNG
(CHEMBL3934770)
Show SMILES OCCNC(=O)\C=C/c1ccccc1
Show InChI InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6-
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3.71E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50269848
PNG
(CHEMBL4069831)
Show SMILES Cn1cc(cn1)-c1cc2CCCN(c3nn(C4CCOCC4)c4CCN(Cc34)C(N)=O)c2cc1C(F)F
Show InChI InChI=1S/C26H31F2N7O2/c1-32-14-17(13-30-32)19-11-16-3-2-7-34(23(16)12-20(19)24(27)28)25-21-15-33(26(29)36)8-4-22(21)35(31-25)18-5-9-37-10-6-18/h11-14,18,24H,2-10,15H2,1H3,(H2,29,36)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assa...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146370
PNG
(CHEMBL3765146)
Show SMILES CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CCN3CCOCC3)c2c1
Show InChI InChI=1S/C24H29N3O4/c1-2-31-24(29)25-20-10-9-19-8-7-18-5-3-4-6-21(18)27(22(19)17-20)23(28)11-12-26-13-15-30-16-14-26/h3-6,9-10,17H,2,7-8,11-16H2,1H3,(H,25,29)
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n/an/a 320n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146371
PNG
(CHEMBL3764013)
Show SMILES CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CNC(C)(C)C)c2c1
Show InChI InChI=1S/C23H29N3O3/c1-5-29-22(28)25-18-13-12-17-11-10-16-8-6-7-9-19(16)26(20(17)14-18)21(27)15-24-23(2,3)4/h6-9,12-14,24H,5,10-11,15H2,1-4H3,(H,25,28)
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n/an/a 3.63E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146372
PNG
(CHEMBL1497437)
Show SMILES CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN)c2c1
Show InChI InChI=1S/C19H21N3O3/c1-2-25-19(24)21-15-10-9-14-8-7-13-5-3-4-6-16(13)22(17(14)11-15)18(23)12-20/h3-6,9-11H,2,7-8,12,20H2,1H3,(H,21,24)
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n/an/a>7.00E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146373
PNG
(TIRACIZINE | Tiracizine)
Show SMILES CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1
Show InChI InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
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n/an/a 4.08E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50146374
PNG
(CHEMBL1622067)
Show SMILES CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C24H30N4O3/c1-3-31-24(30)25-20-11-10-19-9-8-18-6-4-5-7-21(18)28(22(19)16-20)23(29)17-27-14-12-26(2)13-15-27/h4-7,10-11,16H,3,8-9,12-15,17H2,1-2H3,(H,25,30)
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n/an/a 3.88E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET as...


Eur J Med Chem 108: 505-28 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.018
BindingDB Entry DOI: 10.7270/Q2BG2QV6
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase/UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase


(Escherichia coli (strain K12))
BDBM50221330
PNG
(CHEMBL96561)
Show SMILES CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)NCCc1cccc(Cl)c1)C(N)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C25H29ClN4O11/c1-38-18-17(34)23(30-8-6-15(32)29-25(30)37)40-19(18)20(21(27)35)41-24-16(33)13(31)10-14(39-24)22(36)28-7-5-11-3-2-4-12(26)9-11/h2-4,6,8-10,13,16-20,23-24,31,33-34H,5,7H2,1H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against translocase I


Bioorg Med Chem Lett 13: 2829-32 (2003)


Article DOI: 10.1016/s0960-894x(03)00596-1
BindingDB Entry DOI: 10.7270/Q2TD9WR7
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase/UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase


(Escherichia coli (strain K12))
BDBM50221331
PNG
(CHEMBL430672)
Show SMILES CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)NCCc1cccc(OC)c1)C(N)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C26H32N4O12/c1-38-13-5-3-4-12(10-13)6-8-28-23(36)15-11-14(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-9-7-16(32)29-26(30)37/h3-5,7,9-11,14,17-21,24-25,31,33-34H,6,8H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t14-,17-,18+,19-,20-,21+,24+,25+/m0/s1
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Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against translocase I


Bioorg Med Chem Lett 13: 2829-32 (2003)


Article DOI: 10.1016/s0960-894x(03)00596-1
BindingDB Entry DOI: 10.7270/Q2TD9WR7
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase/UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase


(Escherichia coli (strain K12))
BDBM50221328
PNG
(CHEMBL94642)
Show SMILES CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)Nc1nncs1)C(N)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C19H22N6O11S/c1-33-11-10(29)16(25-3-2-8(27)22-19(25)32)35-12(11)13(14(20)30)36-17-9(28)6(26)4-7(34-17)15(31)23-18-24-21-5-37-18/h2-6,9-13,16-17,26,28-29H,1H3,(H2,20,30)(H,22,27,32)(H,23,24,31)/t6-,9-,10+,11-,12-,13+,16+,17+/m0/s1
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n/an/a 105n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against translocase I


Bioorg Med Chem Lett 13: 2829-32 (2003)


Article DOI: 10.1016/s0960-894x(03)00596-1
BindingDB Entry DOI: 10.7270/Q2TD9WR7
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase/UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase


(Escherichia coli (strain K12))
BDBM50221329
PNG
(CHEMBL318556)
Show SMILES CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)NCCc1ccccc1OC)C(N)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C26H32N4O12/c1-38-14-6-4-3-5-12(14)7-9-28-23(36)15-11-13(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-10-8-16(32)29-26(30)37/h3-6,8,10-11,13,17-21,24-25,31,33-34H,7,9H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,17-,18+,19-,20-,21+,24+,25+/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against translocase I


Bioorg Med Chem Lett 13: 2829-32 (2003)


Article DOI: 10.1016/s0960-894x(03)00596-1
BindingDB Entry DOI: 10.7270/Q2TD9WR7
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269846
PNG
(CHEMBL4080528)
Show SMILES CCNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C28H35F2N7O2/c1-3-31-28(38)35-10-6-24-23(17-35)27(33-37(24)20-7-11-39-12-8-20)36-9-4-5-18-13-21(19-15-32-34(2)16-19)22(26(29)30)14-25(18)36/h13-16,20,26H,3-12,17H2,1-2H3,(H,31,38)
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n/an/a 530n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRE...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269848
PNG
(CHEMBL4069831)
Show SMILES Cn1cc(cn1)-c1cc2CCCN(c3nn(C4CCOCC4)c4CCN(Cc34)C(N)=O)c2cc1C(F)F
Show InChI InChI=1S/C26H31F2N7O2/c1-32-14-17(13-30-32)19-11-16-3-2-7-34(23(16)12-20(19)24(27)28)25-21-15-33(26(29)36)8-4-22(21)35(31-25)18-5-9-37-10-6-18/h11-14,18,24H,2-10,15H2,1H3,(H2,29,36)
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n/an/a 28n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRE...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269846
PNG
(CHEMBL4080528)
Show SMILES CCNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C28H35F2N7O2/c1-3-31-28(38)35-10-6-24-23(17-35)27(33-37(24)20-7-11-39-12-8-20)36-9-4-5-18-13-21(19-15-32-34(2)16-19)22(26(29)30)14-25(18)36/h13-16,20,26H,3-12,17H2,1-2H3,(H,31,38)
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n/an/a 31n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269848
PNG
(CHEMBL4069831)
Show SMILES Cn1cc(cn1)-c1cc2CCCN(c3nn(C4CCOCC4)c4CCN(Cc34)C(N)=O)c2cc1C(F)F
Show InChI InChI=1S/C26H31F2N7O2/c1-32-14-17(13-30-32)19-11-16-3-2-7-34(23(16)12-20(19)24(27)28)25-21-15-33(26(29)36)8-4-22(21)35(31-25)18-5-9-37-10-6-18/h11-14,18,24H,2-10,15H2,1H3,(H2,29,36)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50269846
PNG
(CHEMBL4080528)
Show SMILES CCNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C28H35F2N7O2/c1-3-31-28(38)35-10-6-24-23(17-35)27(33-37(24)20-7-11-39-12-8-20)36-9-4-5-18-13-21(19-15-32-34(2)16-19)22(26(29)30)14-25(18)36/h13-16,20,26H,3-12,17H2,1-2H3,(H,31,38)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assa...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50103103
PNG
(CHEMBL3394123)
Show SMILES OC(=O)\C=C/Sc1nc(c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H23FN4O2S/c28-21-10-8-19(9-11-21)25-26(20-12-14-29-23(16-20)30-22-4-2-1-3-5-22)32(17-18-6-7-18)27(31-25)35-15-13-24(33)34/h1-5,8-16,18H,6-7,17H2,(H,29,30)(H,33,34)/b15-13-
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n/an/a 54n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELISA


J Med Chem 58: 443-56 (2015)


Article DOI: 10.1021/jm501557a
BindingDB Entry DOI: 10.7270/Q2RN39MX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50103103
PNG
(CHEMBL3394123)
Show SMILES OC(=O)\C=C/Sc1nc(c(-c2ccnc(Nc3ccccc3)c2)n1CC1CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H23FN4O2S/c28-21-10-8-19(9-11-21)25-26(20-12-14-29-23(16-20)30-22-4-2-1-3-5-22)32(17-18-6-7-18)27(31-25)35-15-13-24(33)34/h1-5,8-16,18H,6-7,17H2,(H,29,30)(H,33,34)/b15-13-
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 354n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA


J Med Chem 58: 443-56 (2015)


Article DOI: 10.1021/jm501557a
BindingDB Entry DOI: 10.7270/Q2RN39MX
More data for this
Ligand-Target Pair