BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'east' and Initial = 'c'   
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
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 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|
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 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))		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
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 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))		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
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 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))		BDBM50573874
PNG
(CHEMBL4873851)
Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 |r|
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 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))		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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))		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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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))		BDBM50456355
PNG
(CHEMBL4207147 | US11001575, Example 554)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r|
Show InChI InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1/3


(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mutant after 4 hrs by ELISA

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456356
PNG
(CHEMBL4209691 | US11001575, Example 674)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24-/m1/s1
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 2.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
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|
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 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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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
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 2.80n/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
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:25|
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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|
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 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 1/3


(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assay

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456353
PNG
(CHEMBL4210682 | US11001575, Example 2)
Show SMILES CN(C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(C)(C)C
Show InChI InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456347
PNG
(CHEMBL4207117 | US11001575, Example 80)
Show SMILES C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456351
PNG
(CHEMBL4217740 | US11001575, Example 103)
Show SMILES COCCN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456361
PNG
(CHEMBL4215376 | US11001575, Example 141)
Show SMILES CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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))		BDBM50456362
PNG
(CHEMBL4206693 | US11001575, Example 35)
Show SMILES CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 7.90n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456346
PNG
(CHEMBL4204392 | US11001575, Example 128)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CNC(=O)c2c1
Show InChI InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
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
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 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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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)
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 14n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Leucine--tRNA ligase, cytoplasmic


(Homo sapiens (Human))		BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 16n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093004
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OC |c:26|
Show InChI InChI=1S/C20H33N5O8S/c1-5-10(2)16(21)18(29)24-34(31,32)9-15(27)23-20(19(30)33-4)13-8-25(3)7-12(17(22)28)11(13)6-14(20)26/h7,10-11,13-14,16,26H,5-6,8-9,21H2,1-4H3,(H2,22,28)(H,23,27)(H,24,29)/t10-,11-,13+,14-,16-,20+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 17n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456352
PNG
(CHEMBL4213926 | US11001575, Example 104)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CCN3CCOCC3)C(=O)c2c1
Show InChI InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456350
PNG
(CHEMBL4207587 | US11001575, Example 132)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CCNC(=O)c2c1
Show InChI InChI=1S/C18H19ClN4O2/c19-15-10-21-18(22-13-4-7-25-8-5-13)23-16(15)12-2-1-11-3-6-20-17(24)14(11)9-12/h1-2,9-10,13H,3-8H2,(H,20,24)(H,21,22,23)
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 24n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093002
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OCc1ccccc1 |c:26|
Show InChI InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 25n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
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)
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 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
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



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
Valine--tRNA ligase


(Homo sapiens (Human))		BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:25|
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 30n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:25|
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 37n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456359
PNG
(CHEMBL4206737 | US11001575, Example 409)
Show SMILES OC[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m0/s1
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 40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093004
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OC |c:26|
Show InChI InChI=1S/C20H33N5O8S/c1-5-10(2)16(21)18(29)24-34(31,32)9-15(27)23-20(19(30)33-4)13-8-25(3)7-12(17(22)28)11(13)6-14(20)26/h7,10-11,13-14,16,26H,5-6,8-9,21H2,1-4H3,(H2,22,28)(H,23,27)(H,24,29)/t10-,11-,13+,14-,16-,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 60n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456354
PNG
(CHEMBL4202882 | US11001575, Example 410)
Show SMILES C[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m0/s1
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 68n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 68n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093002
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OCc1ccccc1 |c:26|
Show InChI InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 120n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Valine--tRNA ligase


(Homo sapiens (Human))		BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 126n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Valine--tRNA ligase


(Homo sapiens (Human))		BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 290n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50456357
PNG
(CHEMBL4213211)
Show SMILES C[C@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24+/m0/s1
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 420n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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

J Med Chem 61: 4978-4992 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00421
BindingDB Entry DOI: 10.7270/Q2HT2RZZ
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)		BDBM50093006
PNG
((4aR,6S,7R,7aS)-6-((2S,3S)-2-Benzyloxycarbonylamin...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)OC |c:36|
Show InChI InChI=1S/C42H56N6O13S/c1-7-25(3)34(44-40(54)59-22-27-15-11-9-12-16-27)37(51)47-62(56,57)24-33(49)46-42(39(53)58-6)31-21-48(5)20-30(36(43)50)29(31)19-32(42)61-38(52)35(26(4)8-2)45-41(55)60-23-28-17-13-10-14-18-28/h9-18,20,25-26,29,31-32,34-35H,7-8,19,21-24H2,1-6H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,49)(H,47,51)/t25-,26-,29-,31+,32-,34-,35-,42+/m0/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 500n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50593237
PNG
(CHEMBL5199411)
Show SMILES Clc1cccc(c1)[C@H]1CN[C@H](C1)C(=O)N1CCN(CC1)c1nccc2ccsc12 |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00272
BindingDB Entry DOI: 10.7270/Q2N01BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Displayed 1 to 50 (of 115 total )  |  Next  |  Last  >>
Jump to: