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12 similar compounds to monomer 50089944

Compile data set for download or QSAR
Wt: 250.2
BDBM50118630
Purchase
Wt: 473.4
BDBM50139170
Wt: 307.4
BDBM50183411
Wt: 404.8
BDBM50177590
Wt: 504.6
BDBM50157750
Wt: 390.4
BDBM50168901
Wt: 418.4
BDBM50168902
Wt: 405.8
BDBM50197729
Wt: 513.5
BDBM50210077
Wt: 303.2
BDBM50197041
Wt: 324.4
BDBM50223193

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50118630,50139170,50183411,50177590,50157750,50168901,50168902,50197729,50210077,50197041,50223193   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118630
PNG
(CHEMBL3617090)
Show SMILES O=c1cc(Cc2ccccc2)[nH]c2c(cnn12)C#N
Show InChI InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2
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n/an/a 2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNNI3K


(Homo sapiens (Human))
BDBM50197729
PNG
(CHEMBL3983781)
Show SMILES CNS(=O)(=O)c1ccc(O)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
Show InChI InChI=1S/C17H16ClN5O3S/c1-19-27(25,26)13-6-7-15(24)14(8-13)23-17-9-16(20-10-21-17)22-12-4-2-11(18)3-5-12/h2-10,19,24H,1H3,(H2,20,21,22,23)
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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 59: 10629-10641 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01342
BindingDB Entry DOI: 10.7270/Q2V126RT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50157750
PNG
(CHEMBL3785365)
Show SMILES CCN(CCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C30H36N2O5/c1-5-32(21-25-8-6-7-9-29(25)36-4)17-16-31-30(33)22-37-26-14-12-23(13-15-26)10-11-24-18-27(34-2)20-28(19-24)35-3/h6-15,18-20H,5,16-17,21-22H2,1-4H3,(H,31,33)/b11-10+
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n/an/a 1.75E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method


Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118630
PNG
(CHEMBL3617090)
Show SMILES O=c1cc(Cc2ccccc2)[nH]c2c(cnn12)C#N
Show InChI InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2
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n/an/a 2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis


J Med Chem 59: 2452-67 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01607
BindingDB Entry DOI: 10.7270/Q2GQ70NC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50168901
PNG
(CHEMBL3805070)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C22H22N4O3/c1-26(2)19-8-6-16(7-9-19)22(28)25-18-5-3-4-15(10-18)14-29-20-11-17(21(23)27)12-24-13-20/h3-13H,14H2,1-2H3,(H2,23,27)(H,25,28)
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n/an/a 27n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate in...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50168902
PNG
(CHEMBL3805448)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C24H26N4O3/c1-3-28(4-2)21-10-8-18(9-11-21)24(30)27-20-7-5-6-17(12-20)16-31-22-13-19(23(25)29)14-26-15-22/h5-15H,3-4,16H2,1-2H3,(H2,25,29)(H,27,30)
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University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate in...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50168902
PNG
(CHEMBL3805448)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C24H26N4O3/c1-3-28(4-2)21-10-8-18(9-11-21)24(30)27-20-7-5-6-17(12-20)16-31-22-13-19(23(25)29)14-26-15-22/h5-15H,3-4,16H2,1-2H3,(H2,25,29)(H,27,30)
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n/an/a 1.15E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate inc...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50168901
PNG
(CHEMBL3805070)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C22H22N4O3/c1-26(2)19-8-6-16(7-9-19)22(28)25-18-5-3-4-15(10-18)14-29-20-11-17(21(23)27)12-24-13-20/h3-13H,14H2,1-2H3,(H2,23,27)(H,25,28)
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate inc...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50168901
PNG
(CHEMBL3805070)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C22H22N4O3/c1-26(2)19-8-6-16(7-9-19)22(28)25-18-5-3-4-15(10-18)14-29-20-11-17(21(23)27)12-24-13-20/h3-13H,14H2,1-2H3,(H2,23,27)(H,25,28)
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n/an/a 7.51E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50168902
PNG
(CHEMBL3805448)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)Nc1cccc(COc2cncc(c2)C(N)=O)c1
Show InChI InChI=1S/C24H26N4O3/c1-3-28(4-2)21-10-8-18(9-11-21)24(30)27-20-7-5-6-17(12-20)16-31-22-13-19(23(25)29)14-26-15-22/h5-15H,3-4,16H2,1-2H3,(H2,25,29)(H,27,30)
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n/an/a 8.19E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence...


J Med Chem 59: 2928-41 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01376
BindingDB Entry DOI: 10.7270/Q2Z89F9W
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50183411
PNG
(CHEMBL3824039)
Show SMILES C1CC(CCN1)C(c1cccs1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H21NS/c1-2-5-17-14-18(8-7-15(17)4-1)20(19-6-3-13-22-19)16-9-11-21-12-10-16/h1-8,13-14,16,20-21H,9-12H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human isoprenylcysteine carboxyl methyltransferase expressed in yeast His10myc3N-Icmt membranes using AFC substrate and [14C]-SAM and i...


Medchemcomm 7: 1016-1021 (2016)


Article DOI: 10.1039/c6md00130k
BindingDB Entry DOI: 10.7270/Q2C82C8P
More data for this
Ligand-Target Pair
MALT lymphoma-associated translocation (MALT1)


(Homo sapiens (Human))
BDBM50177590
PNG
(CHEMBL3814299)
Show SMILES COCCOc1nc(-c2cccc(F)c2)n(n1)-c1ccc(NC(=O)CCl)cc1
Show InChI InChI=1S/C19H18ClFN4O3/c1-27-9-10-28-19-23-18(13-3-2-4-14(21)11-13)25(24-19)16-7-5-15(6-8-16)22-17(26)12-20/h2-8,11H,9-10,12H2,1H3,(H,22,26)
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n/an/a 8.80E+4n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyph...


Bioorg Med Chem 24: 3312-29 (2016)


Article DOI: 10.1016/j.bmc.2016.03.035
BindingDB Entry DOI: 10.7270/Q21G0P58
More data for this
Ligand-Target Pair
MALT lymphoma-associated translocation (MALT1)


(Homo sapiens (Human))
BDBM50177590
PNG
(CHEMBL3814299)
Show SMILES COCCOc1nc(-c2cccc(F)c2)n(n1)-c1ccc(NC(=O)CCl)cc1
Show InChI InChI=1S/C19H18ClFN4O3/c1-27-9-10-28-19-23-18(13-3-2-4-14(21)11-13)25(24-19)16-7-5-15(6-8-16)22-17(26)12-20/h2-8,11H,9-10,12H2,1H3,(H,22,26)
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n/an/a 8.91E+4n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyph...


Bioorg Med Chem 24: 3312-29 (2016)


Article DOI: 10.1016/j.bmc.2016.03.035
BindingDB Entry DOI: 10.7270/Q21G0P58
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50223193
PNG
(CHEMBL287267)
Show SMILES CSc1ccccc1-c1cc2ncccc2c(NCCCN)n1
Show InChI InChI=1S/C18H20N4S/c1-23-17-8-3-2-6-13(17)16-12-15-14(7-4-10-20-15)18(22-16)21-11-5-9-19/h2-4,6-8,10,12H,5,9,11,19H2,1H3,(H,21,22)
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n/an/a>30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against spleen tyrosine kinase (SYK)


Bioorg Med Chem Lett 13: 1415-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00163-x
BindingDB Entry DOI: 10.7270/Q2MC8ZCJ
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50210077
PNG
(CHEMBL3883550)
Show SMILES Cc1cc(N)nc2OCC\C=C\CCOc3cc(Cn4cccn4)ccc3Cn3cc(cn3)C(=O)NCc12
Show InChI InChI=1S/C28H31N7O3/c1-20-13-26(29)33-28-24(20)16-30-27(36)23-15-32-35(19-23)18-22-8-7-21(17-34-10-6-9-31-34)14-25(22)37-11-4-2-3-5-12-38-28/h2-3,6-10,13-15,19H,4-5,11-12,16-18H2,1H3,(H2,29,33)(H,30,36)/b3-2+
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n/an/a 5.32E+4n/an/an/an/an/an/a



Global Blood Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition


ACS Med Chem Lett 8: 185-190 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00384
BindingDB Entry DOI: 10.7270/Q2DB83V8
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 2


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
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n/an/a 4.68E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT2 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 1


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 1


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 3


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT3 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 3


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
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KEGG

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PubMed
n/an/a 2.95E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT3 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 2


(Homo sapiens (Human))
BDBM50197041
PNG
(CHEMBL3948303)
Show SMILES N[C@@H](C(NS(=O)(=O)c1ccc(N)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H13N3O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,11-12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
UniProtKB/SwissProt

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KEGG
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UniChem

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Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]-D-Asp uptake at human EAAT2 expressed in HEK293 cells measured after 3 mins by TopCount method


J Med Chem 59: 8771-8786 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01066
BindingDB Entry DOI: 10.7270/Q2Z03B4C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50139170
PNG
(CHEMBL3764107)
Show SMILES FC(F)(F)Oc1cccc(Nc2nnnc3ccc(nc23)N2CCC(CC2)N2CCCCC2)c1
Show InChI InChI=1S/C23H26F3N7O/c24-23(25,26)34-18-6-4-5-16(15-18)27-22-21-19(29-31-30-22)7-8-20(28-21)33-13-9-17(10-14-33)32-11-2-1-3-12-32/h4-8,15,17H,1-3,9-14H2,(H,27,29,30)
PDB
MMDB

KEGG

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DrugBank
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UniChem

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Article
PubMed
n/an/a 2.47E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 26: 1224-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.032
BindingDB Entry DOI: 10.7270/Q25X2BT4
More data for this
Ligand-Target Pair