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Compile Data Set for Download or QSAR

Found 188 hits with Last Name = 'rokach' 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
TG 1019


(Homo sapiens (Human))
BDBM50054792
PNG
(CHEMBL3341973)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)C[C@H](C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)/t14-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054794
PNG
(CHEMBL3341971)
Show SMILES CCCCCCc1c(C(=O)C[C@@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50024458
PNG
(5-oxo-ETE | CHEMBL18028 | ETE-5-Oxo)
Show SMILES CCCCC\C=C/C\C=C/CC=CC=CC(=O)CCCC(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12?,16-14?
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n/an/a 3n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization


Bioorg Med Chem Lett 21: 1987-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.021
BindingDB Entry DOI: 10.7270/Q2XW4K3V
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446952
PNG
(CHEMBL3115775)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 6n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50341133
PNG
((6E,8Z,11Z,14Z)-20,20,20-trifluoro-5-oxoicosa-6,8,...)
Show SMILES OC(=O)CCCC(=O)C=CC=CC\C=C/C\C=C/CCCCC(F)(F)F
Show InChI InChI=1S/C20H27F3O3/c21-20(22,23)17-12-10-8-6-4-2-1-3-5-7-9-11-14-18(24)15-13-16-19(25)26/h1,3-4,6-7,9,11,14H,2,5,8,10,12-13,15-17H2,(H,25,26)/b3-1-,6-4-,9-7?,14-11?
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n/an/a 7.5n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization


Bioorg Med Chem Lett 21: 1987-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.021
BindingDB Entry DOI: 10.7270/Q2XW4K3V
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 18n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins pri...


Bioorg Med Chem Lett 24: 3385-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.090
BindingDB Entry DOI: 10.7270/Q2G162F7
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446954
PNG
(CHEMBL3115793)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2cc(Br)ccc2n1C
Show InChI InChI=1S/C21H28BrNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 26n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446952
PNG
(CHEMBL3115775)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 28n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 28n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in anti-CD49d-labeled eosinophils assessed as inhibition of 5-oxo-ETE-induced F-actin ...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446961
PNG
(CHEMBL3115786)
Show SMILES CCCCCCc1cc2ccc(Br)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26BrNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446952
PNG
(CHEMBL3115775)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 33n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in anti-CD49d-labeled eosinophils assessed as inhibition of 5-oxo-ETE-induced F-actin ...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000178
PNG
(CHEMBL3228332)
Show SMILES C1CN2CCN=C2C1
Show InChI InChI=1S/C6H10N2.C4H4O4/c1-2-6-7-3-5-8(6)4-1;5-3(6)1-2-4(7)8/h1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446955
PNG
(CHEMBL3115792)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-17-21(19(24)11-14(2)12-20(25)26)16-10-9-15(22)13-18(16)23(17)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 81n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446965
PNG
(CHEMBL3115782)
Show SMILES CCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H27NO3/c1-3-4-5-6-10-17-14-16-9-7-8-11-18(16)21(17)19(22)12-15(2)13-20(23)24/h7-9,11,14-15H,3-6,10,12-13H2,1-2H3,(H,23,24)
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n/an/a 90n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446964
PNG
(CHEMBL3115783)
Show SMILES CCCCCCc1c(C)c2ccccc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C21H29NO3/c1-4-5-6-7-11-18-16(3)17-10-8-9-12-19(17)22(18)20(23)13-15(2)14-21(24)25/h8-10,12,15H,4-7,11,13-14H2,1-3H3,(H,24,25)
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n/an/a 136n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446962
PNG
(CHEMBL3115785)
Show SMILES CCCCCCc1cc2cc(Cl)ccc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-13-15-12-16(21)8-9-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 141n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000094
PNG
(CHEMBL3228343)
Show SMILES C1CN2CCCCC2=N1
Show InChI InChI=1S/C7H12N2.C4H4O4/c1-2-5-9-6-4-8-7(9)3-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000115
PNG
(CHEMBL3228354)
Show SMILES CCN1CCSC1=N
Show InChI InChI=1S/C5H10N2S.C4H4O4/c1-2-7-3-4-8-5(7)6;5-3(6)1-2-4(7)8/h6H,2-4H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446956
PNG
(CHEMBL3115791)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2ccccc2n1C
Show InChI InChI=1S/C21H29NO3/c1-4-5-6-7-12-18-21(19(23)13-15(2)14-20(24)25)16-10-8-9-11-17(16)22(18)3/h8-11,15H,4-7,12-14H2,1-3H3,(H,24,25)
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n/an/a 314n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446960
PNG
(CHEMBL3115787)
Show SMILES CCCCCCc1cc2ccc(OC)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C21H29NO4/c1-4-5-6-7-8-17-13-16-9-10-18(26-3)14-19(16)22(17)20(23)11-15(2)12-21(24)25/h9-10,13-15H,4-8,11-12H2,1-3H3,(H,24,25)
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n/an/a 323n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50431178
PNG
(CHEMBL2332562)
Show SMILES OC(=O)CCCC(=O)n1ccc2ccc(Cl)cc12
Show InChI InChI=1S/C13H12ClNO3/c14-10-5-4-9-6-7-15(11(9)8-10)12(16)2-1-3-13(17)18/h4-8H,1-3H2,(H,17,18)
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n/an/a 400n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addi...


J Med Chem 56: 3725-32 (2013)


Article DOI: 10.1021/jm400480j
BindingDB Entry DOI: 10.7270/Q2RB75XQ
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446953
PNG
(CHEMBL3115774)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 402n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in neutrophils assessed as inhibition of 5-oxo-ETE-induced cell migration after 2 hrs ...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446952
PNG
(CHEMBL3115775)
Show SMILES CCCCCCc1c(C(=O)CC(C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)
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n/an/a 454n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in neutrophils assessed as inhibition of 5-oxo-ETE-induced cell migration after 2 hrs ...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50046281
PNG
(CHEMBL3311230)
Show SMILES CCCC\C=C/c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H24ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,25)/b7-6-
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n/an/a 460n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins pri...


Bioorg Med Chem Lett 24: 3385-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.090
BindingDB Entry DOI: 10.7270/Q2G162F7
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000096
PNG
(CHEMBL3228345)
Show SMILES C1CN2CCSCC2=N1
Show InChI InChI=1S/C6H10N2S.C4H4O4/c1-2-8-3-4-9-5-6(8)7-1;5-3(6)1-2-4(7)8/h1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446976
PNG
(CHEMBL3115777 | CHEMBL3115778)
Show SMILES CCCCC\C=C/C[C@H](O)\C=C\C=CC=CC(=O)CCCC(O)=O
Show InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7?,9-6-,14-10+,15-11?/t18-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization by spectrofluorometric anal...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446969
PNG
(CHEMBL3115800)
Show SMILES CCCCCCCCC\C=C/c1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19-20-14-11-12-16-22(20)25(21)23(26)17-13-18-24(27)28/h10-12,14-16,19H,2-9,13,17-18H2,1H3,(H,27,28)/b15-10-
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n/an/a 550n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446957
PNG
(CHEMBL3115790)
Show SMILES CCCCCCc1c(C(=O)CCCC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-8-17-20(18(23)9-7-10-19(24)25)15-13-14(21)11-12-16(15)22(17)2/h11-13H,3-10H2,1-2H3,(H,24,25)
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n/an/a 566n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446971
PNG
(CHEMBL3115798)
Show SMILES CCCCCCCCc1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-12-18-16-17-11-8-9-13-19(17)22(18)20(23)14-10-15-21(24)25/h8-9,11,13,16H,2-7,10,12,14-15H2,1H3,(H,24,25)
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n/an/a 570n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446963
PNG
(CHEMBL3115784)
Show SMILES CCCCCCc1cc2cc(Br)ccc2n1C(=O)CC(C)CC(O)=O
Show InChI InChI=1S/C20H26BrNO3/c1-3-4-5-6-7-17-13-15-12-16(21)8-9-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
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n/an/a 638n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446970
PNG
(CHEMBL3115799)
Show SMILES CCCCCCCCCCCc1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19-20-14-11-12-16-22(20)25(21)23(26)17-13-18-24(27)28/h11-12,14,16,19H,2-10,13,15,17-18H2,1H3,(H,27,28)
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n/an/a 700n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000169
PNG
(CHEMBL3228261)
Show SMILES C1CCC2=NCCCN2C1
Show InChI InChI=1S/C8H14N2.C4H4O4/c1-2-6-10-7-3-5-9-8(10)4-1;5-3(6)1-2-4(7)8/h1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446972
PNG
(CHEMBL3115797)
Show SMILES CCCCCCCc1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C20H27NO3/c1-2-3-4-5-6-11-17-15-16-10-7-8-12-18(16)21(17)19(22)13-9-14-20(23)24/h7-8,10,12,15H,2-6,9,11,13-14H2,1H3,(H,23,24)
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n/an/a 750n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50000094
PNG
(CHEMBL3228343)
Show SMILES C1CN2CCCCC2=N1
Show InChI InChI=1S/C7H12N2.C4H4O4/c1-2-5-9-6-4-8-7(9)3-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000113
PNG
(CHEMBL3228352)
Show SMILES CN1CCSC1=N
Show InChI InChI=1S/C4H8N2S.HI/c1-6-2-3-7-4(6)5;/h5H,2-3H2,1H3;1H
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000324
PNG
(CHEMBL3228400)
Show SMILES CN1CCC=CC1=N
Show InChI InChI=1S/C6H10N2.C4H4O4/c1-8-5-3-2-4-6(8)7;5-3(6)1-2-4(7)8/h2,4,7H,3,5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50000178
PNG
(CHEMBL3228332)
Show SMILES C1CN2CCN=C2C1
Show InChI InChI=1S/C6H10N2.C4H4O4/c1-2-6-7-3-5-8(6)4-1;5-3(6)1-2-4(7)8/h1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50431184
PNG
(CHEMBL2332567)
Show SMILES CCCCCCc1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C19H25NO3/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)20(16)18(21)12-8-13-19(22)23/h6-7,9,11,14H,2-5,8,10,12-13H2,1H3,(H,22,23)
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n/an/a 1.13E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50431179
PNG
(CHEMBL2332561)
Show SMILES OC(=O)CCCC(=O)n1ccc2cc(Cl)ccc12
Show InChI InChI=1S/C13H12ClNO3/c14-10-4-5-11-9(8-10)6-7-15(11)12(16)2-1-3-13(17)18/h4-8H,1-3H2,(H,17,18)
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n/an/a 1.17E+3n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addi...


J Med Chem 56: 3725-32 (2013)


Article DOI: 10.1021/jm400480j
BindingDB Entry DOI: 10.7270/Q2RB75XQ
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000132
PNG
(CHEMBL3228371)
Show SMILES CN1CCCC1=N
Show InChI InChI=1S/C5H10N2.HI/c1-7-4-2-3-5(7)6;/h6H,2-4H2,1H3;1H
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000121
PNG
(CHEMBL3228361)
Show SMILES CNN1CCSC1=N
Show InChI InChI=1S/C4H9N3S.C4H4O4/c1-6-7-2-3-8-4(7)5;5-3(6)1-2-4(7)8/h5-6H,2-3H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50431184
PNG
(CHEMBL2332567)
Show SMILES CCCCCCc1cc2ccccc2n1C(=O)CCCC(O)=O
Show InChI InChI=1S/C19H25NO3/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)20(16)18(21)12-8-13-19(22)23/h6-7,9,11,14H,2-5,8,10,12-13H2,1H3,(H,22,23)
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n/an/a 1.55E+3n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addi...


J Med Chem 56: 3725-32 (2013)


Article DOI: 10.1021/jm400480j
BindingDB Entry DOI: 10.7270/Q2RB75XQ
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000304
PNG
(CHEMBL3228387)
Show SMILES C=CCn1ccccc1=N
Show InChI InChI=1S/C8H10N2.BrH/c1-2-6-10-7-4-3-5-8(10)9;/h2-5,7,9H,1,6H2;1H
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n/an/a 1.58E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000184
PNG
(CHEMBL3228372)
Show SMILES CCN1CCCC1=N
Show InChI InChI=1S/C6H12N2.C2H2O4/c1-2-8-5-3-4-6(8)7;3-1(4)2(5)6/h7H,2-5H2,1H3;(H,3,4)(H,5,6)
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Oryctolagus cuniculus)
BDBM50000303
PNG
(CHEMBL3228386)
Show SMILES Cn1ccccc1=N
Show InChI InChI=1S/C6H8N2.ClH/c1-8-5-3-2-4-6(8)7;/h2-5,7H,1H3;1H
PDB
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presen...


J Med Chem 22: 237-47 (1979)


Article DOI: 10.1021/jm00189a004
BindingDB Entry DOI: 10.7270/Q28S4RFG
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50446967
PNG
(CHEMBL3115780)
Show SMILES CCCCCCc1cc2ccccc2n1C(=O)CC1(CC(O)=O)CC1
Show InChI InChI=1S/C21H27NO3/c1-2-3-4-5-9-17-13-16-8-6-7-10-18(16)22(17)19(23)14-21(11-12-21)15-20(24)25/h6-8,10,13H,2-5,9,11-12,14-15H2,1H3,(H,24,25)
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n/an/a 1.63E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobil...


J Med Chem 57: 364-77 (2014)


Article DOI: 10.1021/jm401292m
BindingDB Entry DOI: 10.7270/Q2N87C82
More data for this
Ligand-Target Pair
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