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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'cho' and Initial = 'km'   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157911
PNG
(13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity for Acetylcholinesterase


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 10n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157914
PNG
(4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)CC[C@]4(C)[C@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 90n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157915
PNG
(4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)C=C[C@]4(C)[C@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C27H30O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157912
PNG
(13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]45OC(=O)[C@](OC)(C(=O)[C@]4(C)[C@]3(O)Cc2c(=O)o1)C5(C)C |THB:19:18:34:25.23|
Show InChI InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26+,27-,28-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157913
PNG
(4a,12a-dihydroxy-3-methoxy-4,4,6a,12b-tetramethyl-...)
Show SMILES COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@@]23O)-c2cc(OC)c(OC)c(OC)c2)C1(C)C |t:2|
Show InChI InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29+,30+/m1/s1
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n/an/a 420n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50157911
PNG
(13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Acetylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50157915
PNG
(4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)C=C[C@]4(C)[C@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C27H30O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50157914
PNG
(4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-te...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]4(O)C(C)(C)C(=O)CC[C@]4(C)[C@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50157913
PNG
(4a,12a-dihydroxy-3-methoxy-4,4,6a,12b-tetramethyl-...)
Show SMILES COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@@]23O)-c2cc(OC)c(OC)c(OC)c2)C1(C)C |t:2|
Show InChI InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29+,30+/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50157912
PNG
(13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@]45OC(=O)[C@](OC)(C(=O)[C@]4(C)[C@]3(O)Cc2c(=O)o1)C5(C)C |THB:19:18:34:25.23|
Show InChI InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26+,27-,28-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50157911
PNG
(13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pen...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)[C@](C)(CCC(=O)OC4(C)C)[C@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26-,27+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Butyrylcholinesterase activity


Bioorg Med Chem Lett 15: 353-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.067
BindingDB Entry DOI: 10.7270/Q2CN73CD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553183
PNG
(CHEMBL4791458)
Show SMILES CCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
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n/an/an/an/a 42n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553184
PNG
(CHEMBL4781504)
Show SMILES CCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
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n/an/an/an/a 290n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553185
PNG
(CHEMBL4742903)
Show SMILES FC(F)Cn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
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n/an/an/an/a 430n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553186
PNG
(CHEMBL4777699)
Show SMILES FC(F)Cn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
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n/an/an/an/a 175n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553187
PNG
(CHEMBL4761163)
Show SMILES CCCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
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n/an/an/an/a 195n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553193
PNG
(CHEMBL4795266)
Show SMILES COc1cc(Cl)c(cc1OC)-c1cccc2nc(Cc3nc4nc(F)ccc4[nH]3)cn12
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n/an/an/an/a 316n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553189
PNG
(CHEMBL4762630)
Show SMILES CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 75n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553190
PNG
(CHEMBL4740481)
Show SMILES COc1cc(c(Cl)cc1Cl)-c1cccc2nc(Cc3nc4nc(Cl)ccc4[nH]3)cn12
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 507n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553191
PNG
(CHEMBL4745092)
Show SMILES COc1cc(Cl)c(cc1OC)-c1cccc2nc(Cc3nc4nc(Cl)ccc4[nH]3)cn12
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 478n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553192
PNG
(CHEMBL4750041)
Show SMILES COc1cc(c(Cl)cc1Cl)-c1cccc2nc(Cc3nc4nc(F)ccc4[nH]3)cn12
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.75E+3n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM23447
PNG
(2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitroph...)
Show SMILES OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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KEGG
MMDB
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UniChem

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Similars

Article
PubMed
n/an/an/an/a 7.90E+3n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair
Methionine--tRNA ligase, mitochondrial


(Homo sapiens)
BDBM50553188
PNG
(CHEMBL4757779)
Show SMILES CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 39n/an/an/an/a


TBA

Assay Description
Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA


Citation and Details

Article DOI: 10.1039/d0md00057d
BindingDB Entry DOI: 10.7270/Q2SQ942Z
More data for this
Ligand-Target Pair