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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'kucia-tran' and Initial = 'j'   
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))
BDBM418177
PNG
(2-[(1R)-5-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1[C@H](C)c2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50573875
PNG
(CHEMBL4869086)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
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TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM417999
PNG
(US10457669, Example 675 | US11001575, Example 675)
Show SMILES COc1cccc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C29H32ClN5O5/c1-17(27(37)33-25(16-36)18-4-3-5-22(12-18)39-2)35-15-20-7-6-19(13-23(20)28(35)38)26-24(30)14-31-29(34-26)32-21-8-10-40-11-9-21/h3-7,12-14,17,21,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t17-,25-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418019
PNG
(US10457669, Example 698 | US11001575, Example 698)
Show SMILES COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50573874
PNG
(CHEMBL4873851)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 |r|
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418270
PNG
((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cc(F)cc(c1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C33H39ClFN7O4/c1-20(31(44)38-29(19-43)23-13-24(35)16-26(14-23)41-9-7-40(2)8-10-41)42-18-22-4-3-21(15-27(22)32(42)45)30-28(34)17-36-33(39-30)37-25-5-11-46-12-6-25/h3-4,13-17,20,25,29,43H,5-12,18-19H2,1-2H3,(H,38,44)(H,36,37,39)/t20-,29-/m1/s1
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TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418018
PNG
(US10457669, Example 697 | US11001575, Example 697)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2cnn(C)n2)ncc1Cl |r|
Show InChI InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50573872
PNG
(CHEMBL4868536)
Show SMILES OC[C@@]1(CCc2ccccc12)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418007
PNG
(US10457669, Example 1083 | US10457669, Example 685...)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418315
PNG
((2R)-2-(3-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ncc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C28H30ClFN6O5/c1-15(26(38)34-24(14-37)16-7-18(30)10-20(8-16)40-2)36-13-23-21(27(36)39)9-17(11-31-23)25-22(29)12-32-28(35-25)33-19-3-5-41-6-4-19/h7-12,15,19,24,37H,3-6,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t15-,24-/m1/s1
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TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456348
PNG
(CHEMBL4212211 | US11001575, Example 683)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r|
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418226
PNG
((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(n1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50573873
PNG
(CHEMBL4870176)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2ccnc(OC)c2)ncc1Cl |r|
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM417431
PNG
(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin-4- yl}-...)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)N3CCc4ccccc4CC3)C(=O)c2c1
Show InChI InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)
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n/an/a 5.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM418281
PNG
((2R)-2-[6-(5-chloro-2-{[(2S)-1- hydroxypropan-2-yl...)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(N[C@@H](C)CO)ncc1Cl |r|
Show InChI InChI=1S/C27H29ClFN5O5/c1-14(12-35)31-27-30-10-22(28)24(33-27)16-4-5-17-11-34(26(38)21(17)8-16)15(2)25(37)32-23(13-36)18-6-19(29)9-20(7-18)39-3/h4-10,14-15,23,35-36H,11-13H2,1-3H3,(H,32,37)(H,30,31,33)/t14-,15+,23+/m0/s1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM417432
PNG
(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin-4- yl}-...)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)N3CCCc4ccccc4C3)C(=O)c2c1
Show InChI InChI=1S/C29H30ClN5O3/c30-25-15-31-29(32-23-9-12-38-13-10-23)33-27(25)20-7-8-22-17-35(28(37)24(22)14-20)18-26(36)34-11-3-6-19-4-1-2-5-21(19)16-34/h1-2,4-5,7-8,14-15,23H,3,6,9-13,16-18H2,(H,31,32,33)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM417517
PNG
(N-benzyl-2-(6-{5-chloro- 2-[(oxan-4-yl)amino] pyri...)
Show SMILES CN(Cc1ccccc1)C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C27H28ClN5O3/c1-32(15-18-5-3-2-4-6-18)24(34)17-33-16-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(31-25)30-21-9-11-36-12-10-21/h2-8,13-14,21H,9-12,15-17H2,1H3,(H,29,30,31)
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456358
PNG
(CHEMBL4213466 | US11001575, Example 77)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)NCc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C26H26ClN5O3/c27-22-14-29-26(30-20-8-10-35-11-9-20)31-24(22)18-6-7-19-15-32(25(34)21(19)12-18)16-23(33)28-13-17-4-2-1-3-5-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,28,33)(H,29,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00905
BindingDB Entry DOI: 10.7270/Q2BP06M5
More data for this
Ligand-Target Pair