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Compile Data Set for Download or QSAR

Found 332 hits with Last Name = 'hopcroft' and Initial = 'p'   
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 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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n/an/a<0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094465
PNG
(CHEMBL3590106)
Show SMILES CC(C)Nc1cc(-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c(Cl)cn1
Show InChI InChI=1S/C19H21NO3/c21-18(23-17-11-13-20-14-12-17)19(22,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20,22H,11-14H2
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n/an/a<0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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n/an/a<0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094465
PNG
(CHEMBL3590106)
Show SMILES CC(C)Nc1cc(-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c(Cl)cn1
Show InChI InChI=1S/C19H21NO3/c21-18(23-17-11-13-20-14-12-17)19(22,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20,22H,11-14H2
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n/an/a<0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094471
PNG
(CHEMBL3590120)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccncc1NC(=O)C=C
Show InChI InChI=1S/C22H27NO3/c1-17(2)23-15-13-20(14-16-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,25H,13-16H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094471
PNG
(CHEMBL3590120)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccncc1NC(=O)C=C
Show InChI InChI=1S/C22H27NO3/c1-17(2)23-15-13-20(14-16-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,25H,13-16H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082117
PNG
(CHEMBL3422677)
Show SMILES CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C23H25N5O2/c1-15(2)14-28-22-10-9-18(12-19(22)21(13-24)27-28)30-17-7-5-16(6-8-17)26-23(29)20-4-3-11-25-20/h5-10,12,15,20,25H,3-4,11,14H2,1-2H3,(H,26,29)/t20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094304
PNG
(CHEMBL3590118 | US9796700, Compound I-108)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C27H41N5O3/c28-14-6-17-29-15-4-5-16-30-18-7-19-31-27(35)25(20-23-10-12-24(33)13-11-23)32-26(34)21-22-8-2-1-3-9-22/h1-3,8-13,25,29-30,33H,4-7,14-21,28H2,(H,31,35)(H,32,34)/t25-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094471
PNG
(CHEMBL3590120)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccncc1NC(=O)C=C
Show InChI InChI=1S/C22H27NO3/c1-17(2)23-15-13-20(14-16-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,25H,13-16H2,1-2H3
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n/an/a 6.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094470
PNG
(CHEMBL3590121)
Show SMILES FC(F)(F)c1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C19H20F3N5O2/c1-2-16(28)25-14-5-3-4-6-15(14)26-17-13(19(20,21)22)11-23-18(27-17)24-12-7-9-29-10-8-12/h2-6,11-12H,1,7-10H2,(H,25,28)(H2,23,24,26,27)
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n/an/a 6.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094312
PNG
(CHEMBL3590110)
Show SMILES C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C23H39N3O5/c1-2-8-22(28)26-21(18-19-9-5-10-20(27)17-19)23(29)25-12-7-16-31-14-4-3-13-30-15-6-11-24/h5,9-10,17,21,27H,2-4,6-8,11-16,18,24H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082114
PNG
(CHEMBL3422674)
Show SMILES CN1Cc2cc(ccc2C1=O)-n1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094304
PNG
(CHEMBL3590118 | US9796700, Compound I-108)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C27H41N5O3/c28-14-6-17-29-15-4-5-16-30-18-7-19-31-27(35)25(20-23-10-12-24(33)13-11-23)32-26(34)21-22-8-2-1-3-9-22/h1-3,8-13,25,29-30,33H,4-7,14-21,28H2,(H,31,35)(H,32,34)/t25-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094470
PNG
(CHEMBL3590121)
Show SMILES FC(F)(F)c1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C19H20F3N5O2/c1-2-16(28)25-14-5-3-4-6-15(14)26-17-13(19(20,21)22)11-23-18(27-17)24-12-7-9-29-10-8-12/h2-6,11-12H,1,7-10H2,(H,25,28)(H2,23,24,26,27)
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n/an/a 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094468
PNG
(CHEMBL3590123)
Show SMILES Cn1nccc1Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C27H28N2O5/c30-26(27(31,22-7-3-1-4-8-22)23-9-5-2-6-10-23)34-25-16-19-28(20-17-25)18-15-21-11-13-24(14-12-21)29(32)33/h1-14,25,31H,15-20H2
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n/an/a 9.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082116
PNG
(CHEMBL3422676)
Show SMILES Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094468
PNG
(CHEMBL3590123)
Show SMILES Cn1nccc1Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C27H28N2O5/c30-26(27(31,22-7-3-1-4-8-22)23-9-5-2-6-10-23)34-25-16-19-28(20-17-25)18-15-21-11-13-24(14-12-21)29(32)33/h1-14,25,31H,15-20H2
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens (Human))
BDBM50082117
PNG
(CHEMBL3422677)
Show SMILES CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C23H25N5O2/c1-15(2)14-28-22-10-9-18(12-19(22)21(13-24)27-28)30-17-7-5-16(6-8-17)26-23(29)20-4-3-11-25-20/h5-10,12,15,20,25H,3-4,11,14H2,1-2H3,(H,26,29)/t20-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094312
PNG
(CHEMBL3590110)
Show SMILES C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C23H39N3O5/c1-2-8-22(28)26-21(18-19-9-5-10-20(27)17-19)23(29)25-12-7-16-31-14-4-3-13-30-15-6-11-24/h5,9-10,17,21,27H,2-4,6-8,11-16,18,24H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094304
PNG
(CHEMBL3590118 | US9796700, Compound I-108)
Show SMILES Clc1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C27H41N5O3/c28-14-6-17-29-15-4-5-16-30-18-7-19-31-27(35)25(20-23-10-12-24(33)13-11-23)32-26(34)21-22-8-2-1-3-9-22/h1-3,8-13,25,29-30,33H,4-7,14-21,28H2,(H,31,35)(H,32,34)/t25-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082115
PNG
(CHEMBL3422675)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(Cc4ccccc4)cc(C#N)c3c2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C27H24N4O2/c28-16-20-18-31(17-19-5-2-1-3-6-19)26-13-12-23(15-24(20)26)33-22-10-8-21(9-11-22)30-27(32)25-7-4-14-29-25/h1-3,5-6,8-13,15,18,25,29H,4,7,14,17H2,(H,30,32)/t25-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082121
PNG
(CHEMBL3421731)
Show SMILES Cn1cc(cn1)-c1cn(C)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
Show InChI InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094470
PNG
(CHEMBL3590121)
Show SMILES FC(F)(F)c1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C19H20F3N5O2/c1-2-16(28)25-14-5-3-4-6-15(14)26-17-13(19(20,21)22)11-23-18(27-17)24-12-7-9-29-10-8-12/h2-6,11-12H,1,7-10H2,(H,25,28)(H2,23,24,26,27)
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082203
PNG
(CHEMBL3422651)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082113
PNG
(CHEMBL3422673)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(cc(C#N)c3c2)-c2ccccc2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C26H22N4O2/c27-16-18-17-30(20-5-2-1-3-6-20)25-13-12-22(15-23(18)25)32-21-10-8-19(9-11-21)29-26(31)24-7-4-14-28-24/h1-3,5-6,8-13,15,17,24,28H,4,7,14H2,(H,29,31)/t24-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094466
PNG
(CHEMBL3590125)
Show SMILES Cc1cnc(Nc2ccnn2C)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C18H19N7O/c1-4-16(26)21-13-7-5-6-8-14(13)22-17-12(2)11-19-18(24-17)23-15-9-10-20-25(15)3/h4-11H,1H2,2-3H3,(H,21,26)(H2,19,22,23,24)
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094306
PNG
(CHEMBL3590116)
Show SMILES CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C29H49N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h16-19,24,27,33H,1-15,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094305
PNG
(CHEMBL3590117)
Show SMILES Clc1cnc(NC2CCOCC2)cc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H39N3O5/c1-2-7-22(28)26-21(18-19-8-10-20(27)11-9-19)23(29)25-13-6-17-31-15-4-3-14-30-16-5-12-24/h8-11,21,27H,2-7,12-18,24H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094308
PNG
(CHEMBL3590114)
Show SMILES CNC(=O)c1ccc(F)cc1Nc1cc(Nc2cc(C)nn2C)ncc1C(F)(F)F
Show InChI InChI=1S/C23H41N5O3/c1-2-8-22(30)28-21(18-19-9-5-10-20(29)17-19)23(31)27-16-7-15-26-13-4-3-12-25-14-6-11-24/h5,9-10,17,21,25-26,29H,2-4,6-8,11-16,18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094466
PNG
(CHEMBL3590125)
Show SMILES Cc1cnc(Nc2ccnn2C)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C18H19N7O/c1-4-16(26)21-13-7-5-6-8-14(13)22-17-12(2)11-19-18(24-17)23-15-9-10-20-25(15)3/h4-11H,1H2,2-3H3,(H,21,26)(H2,19,22,23,24)
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082112
PNG
(CHEMBL3422672)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(CC4CCOCC4)cc(C#N)c3c2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C26H28N4O3/c27-15-19-17-30(16-18-9-12-32-13-10-18)25-8-7-22(14-23(19)25)33-21-5-3-20(4-6-21)29-26(31)24-2-1-11-28-24/h3-8,14,17-18,24,28H,1-2,9-13,16H2,(H,29,31)/t24-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094468
PNG
(CHEMBL3590123)
Show SMILES Cn1nccc1Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C27H28N2O5/c30-26(27(31,22-7-3-1-4-8-22)23-9-5-2-6-10-23)34-25-16-19-28(20-17-25)18-15-21-11-13-24(14-12-21)29(32)33/h1-14,25,31H,15-20H2
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n/an/a 48n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094305
PNG
(CHEMBL3590117)
Show SMILES Clc1cnc(NC2CCOCC2)cc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C23H39N3O5/c1-2-7-22(28)26-21(18-19-8-10-20(27)11-9-19)23(29)25-13-6-17-31-15-4-3-14-30-16-5-12-24/h8-11,21,27H,2-7,12-18,24H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094466
PNG
(CHEMBL3590125)
Show SMILES Cc1cnc(Nc2ccnn2C)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C18H19N7O/c1-4-16(26)21-13-7-5-6-8-14(13)22-17-12(2)11-19-18(24-17)23-15-9-10-20-25(15)3/h4-11H,1H2,2-3H3,(H,21,26)(H2,19,22,23,24)
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n/an/a 66n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094467
PNG
(CHEMBL3590124)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t14-,15-
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM V...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082123
PNG
(CHEMBL3421733)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)N(C)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C25H29N5O/c1-17(2)15-30-16-18(14-26)22-13-21(10-11-24(22)30)29(3)20-8-6-19(7-9-20)28-25(31)23-5-4-12-27-23/h6-11,13,16-17,23,27H,4-5,12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094469
PNG
(CHEMBL3590122)
Show SMILES Cc1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C19H23N5O2/c1-3-17(25)22-15-6-4-5-7-16(15)23-18-13(2)12-20-19(24-18)21-14-8-10-26-11-9-14/h3-7,12,14H,1,8-11H2,2H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 77n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094467
PNG
(CHEMBL3590124)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t14-,15-
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082200
PNG
(CHEMBL3422667)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCN4)cc3)ccc12
Show InChI InChI=1S/C21H20N4O2/c1-2-25-13-14(12-22)18-11-17(7-8-20(18)25)27-16-5-3-15(4-6-16)24-21(26)19-9-10-23-19/h3-8,11,13,19,23H,2,9-10H2,1H3,(H,24,26)/t19-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094469
PNG
(CHEMBL3590122)
Show SMILES Cc1cnc(NC2CCOCC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C19H23N5O2/c1-3-17(25)22-15-6-4-5-7-16(15)23-18-13(2)12-20-19(24-18)21-14-8-10-26-11-9-14/h3-7,12,14H,1,8-11H2,2H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 88n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094467
PNG
(CHEMBL3590124)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncc(Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t14-,15-
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
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n/an/a 104n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens (Human))
BDBM50082114
PNG
(CHEMBL3422674)
Show SMILES CN1Cc2cc(ccc2C1=O)-n1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1
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n/an/a 108n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094311
PNG
(CHEMBL3590111)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2CCN(Cc12)S(=O)(=O)C=C
Show InChI InChI=1S/C29H43N3O3/c30-20-12-7-5-3-1-2-4-6-8-13-21-31-29(35)27(22-25-16-18-26(33)19-17-25)32-28(34)23-24-14-10-9-11-15-24/h9-11,14-19,27,33H,1-8,12-13,20-23,30H2,(H,31,35)(H,32,34)/t27-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by...


J Med Chem 58: 4790-801 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00466
BindingDB Entry DOI: 10.7270/Q2V989SJ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082204
PNG
(CHEMBL3422670)
Show SMILES CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C23H23N5O3/c1-25-22(29)14-28-13-15(12-24)19-11-18(8-9-21(19)28)31-17-6-4-16(5-7-17)27-23(30)20-3-2-10-26-20/h4-9,11,13,20,26H,2-3,10,14H2,1H3,(H,25,29)(H,27,30)/t20-/m0/s1
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n/an/a 111n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
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