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Compile Data Set for Download or QSAR

Found 20720 hits with Last Name = 'liu' 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
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283516
PNG
(4'-(3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazin-7- yl)...)
Show SMILES C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2NCCOc2c1 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283230
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-2...)
Show SMILES CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283508
PNG
(2-{2'-[(1,1-Dioxidothiomorpholin-4-yl)sulfonyl]- 3...)
Show SMILES Fc1cc(ccc1-c1cnc2[nH]ccc2n1)-c1ccccc1S(=O)(=O)N1CCS(=O)(=O)CC1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283335
PNG
(4'-(5-Aminopyrazxin-2-yl)-3'-fluoro-N-methyl-4- (t...)
Show SMILES CNS(=O)(=O)c1cc(ccc1-c1ccc(c(F)c1)-c1cnc(N)cn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283337
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-(2- hydroxyet...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1S(=O)(=O)NCCO)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283287
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2R)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283288
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1R,2S)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1[C@@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283303
PNG
(5-{3-Fluoro-2'-[(4-pyrazin-2-ylpiperazin-1- yl)sul...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1cnccn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283304
PNG
(5-{3-Fluoro-2'-[(4-pyrimidin-2-ylpiperazin-1- yl)s...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1ncccn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283306
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[1- (hydroxym...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)NC1(CO)CCCC1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283262
PNG
((S)-(1-{[4'-(5-Aminopyrazin-2-yl)-3'- fluorobiphen...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1[C@H](CO)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283229
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-1...)
Show SMILES CC(C)(CCO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283230
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-2...)
Show SMILES CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283245
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2S)- 1-h...)
Show SMILES C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1 |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283248
PNG
((trans)-4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[2- (...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1CO |r|
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283677
PNG
(5-[3-Fluoro-2'-(pyrimidin-2-yloxy)-4'- (trifluorom...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1Oc1ncccn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283677
PNG
(5-[3-Fluoro-2'-(pyrimidin-2-yloxy)-4'- (trifluorom...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1Oc1ncccn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283502
PNG
(3'-Fluoro-4'-(5H-pyrrolo[2,3-b]pyrazin-2-yl)N-- N-...)
Show SMILES CC(NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2[nH]ccc2n1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283508
PNG
(2-{2'-[(1,1-Dioxidothiomorpholin-4-yl)sulfonyl]- 3...)
Show SMILES Fc1cc(ccc1-c1cnc2[nH]ccc2n1)-c1ccccc1S(=O)(=O)N1CCS(=O)(=O)CC1
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283516
PNG
(4'-(3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazin-7- yl)...)
Show SMILES C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2NCCOc2c1 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283335
PNG
(4'-(5-Aminopyrazxin-2-yl)-3'-fluoro-N-methyl-4- (t...)
Show SMILES CNS(=O)(=O)c1cc(ccc1-c1ccc(c(F)c1)-c1cnc(N)cn1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283337
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-(2- hydroxyet...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccc(cc1S(=O)(=O)NCCO)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283262
PNG
((S)-(1-{[4'-(5-Aminopyrazin-2-yl)-3'- fluorobiphen...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1[C@H](CO)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283287
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2R)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283288
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1R,2S)- 2-h...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1[C@@H](O)Cc2ccccc12 |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283303
PNG
(5-{3-Fluoro-2'-[(4-pyrazin-2-ylpiperazin-1- yl)sul...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1cnccn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283304
PNG
(5-{3-Fluoro-2'-[(4-pyrimidin-2-ylpiperazin-1- yl)s...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCN(CC1)c1ncccn1
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283306
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[1- (hydroxym...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)NC1(CO)CCCC1
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283245
PNG
(4'-(5-aminopyrazin-2-yl)-3'-fluoro-N-((1S,2S)- 1-h...)
Show SMILES C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1 |r|
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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283248
PNG
((trans)-4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-[2- (...)
Show SMILES Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1CO |r|
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM283229
PNG
(4'-(5-Aminopyrazin-2-yl)-3'-fluoro-N-(3- hydroxy-1...)
Show SMILES CC(C)(CCO)NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1
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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


Article DOI: 10.1021/jm060081v
BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
Flap endonuclease 1


(Homo sapiens (Human))
BDBM283502
PNG
(3'-Fluoro-4'-(5H-pyrrolo[2,3-b]pyrazin-2-yl)N-- N-...)
Show SMILES CC(NS(=O)(=O)c1ccccc1-c1ccc(c(F)c1)-c1cnc2[nH]ccc2n1)C(F)(F)F
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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)


Article DOI: 10.1021/jm049187l
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100535
PNG
(CHEMBL3327073)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C20H24F7N3O2/c1-3-12(2)16(31)30-10-8-15(9-11-30)29-17(32)28-14-6-4-13(5-7-14)18(21,19(22,23)24)20(25,26)27/h4-7,12,15H,3,8-11H2,1-2H3,(H2,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100528
PNG
(CHEMBL3327081)
Show SMILES FC(F)(F)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33)
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<0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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0.0400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50203482
PNG
(4-fluoro-2-(4-(4-(2-isopropoxyphenyl)piperazin-1-y...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C1CCC(CC1)N1C(=O)c2cccc(F)c2C1=O |(16.25,-12.88,;15.48,-11.55,;13.94,-11.55,;16.25,-10.21,;15.48,-8.88,;13.95,-8.88,;13.18,-7.55,;13.94,-6.23,;15.48,-6.22,;16.25,-7.55,;17.79,-7.55,;18.56,-8.89,;20.09,-8.89,;20.87,-7.56,;20.1,-6.23,;18.55,-6.22,;22.41,-7.57,;23.17,-8.91,;24.71,-8.91,;25.49,-7.58,;24.72,-6.25,;23.18,-6.24,;27.03,-7.59,;27.92,-8.83,;27.44,-10.3,;29.38,-8.37,;30.71,-9.14,;32.05,-8.38,;32.05,-6.84,;30.72,-6.07,;30.73,-4.53,;29.39,-6.82,;27.93,-6.34,;27.46,-4.88,)|
Show InChI InChI=1S/C27H32FN3O3/c1-18(2)34-24-9-4-3-8-23(24)30-16-14-29(15-17-30)19-10-12-20(13-11-19)31-26(32)21-6-5-7-22(28)25(21)27(31)33/h3-9,18-20H,10-17H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [125]HEAT from human adrenergic alpha1d receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 1646-50 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.111
BindingDB Entry DOI: 10.7270/Q2PG1RC2
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50301022
PNG
((+)-9-fluoropropyl-dihydrotetrabenazine | CHEMBL57...)
Show SMILES COc1cc2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCc2cc1OCCCF |r|
Show InChI InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Binding affinity to VMAT2


Bioorg Med Chem Lett 19: 5026-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.048
BindingDB Entry DOI: 10.7270/Q23T9H9G
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50266405
PNG
(CHEMBL457128 | N-(3-(3-methoxyphenyl)-3-(naphthale...)
Show SMILES COc1cccc(c1)C(CCNC(C)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H23NO2/c1-16(24)23-13-12-22(19-8-5-9-21(15-19)25-2)20-11-10-17-6-3-4-7-18(17)14-20/h3-11,14-15,22H,12-13H2,1-2H3,(H,23,24)
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0.110n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cells


J Med Chem 52: 826-33 (2009)


Article DOI: 10.1021/jm800974d
BindingDB Entry DOI: 10.7270/Q21J99N3
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123599
PNG
(ETORPHINE)
Show SMILES [H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O)[C@](C)(O)CCC |r,wU:15.17,20.21,25.33,1.0,wD:9.10,3.3,6.7,c:4,THB:17:16:13.12.14:3,(12.5,-39.62,;11.02,-39.23,;12.37,-38.48,;12.38,-36.94,;11.6,-38.27,;10.46,-37.1,;9.7,-38.44,;8.61,-39.53,;7.12,-39.12,;9.72,-36.9,;8.94,-35.56,;9.73,-33.87,;11.06,-34.63,;12.4,-33.87,;13.73,-34.64,;13.72,-36.18,;14.48,-34.84,;15.81,-34.06,;12.94,-34.84,;12.54,-35.75,;11.06,-36.16,;12.39,-32.32,;11.06,-31.55,;9.73,-32.32,;8.39,-31.55,;11,-40.77,;10.98,-42.3,;9.46,-40.75,;12.54,-40.79,;13.29,-42.14,;14.83,-42.16,)|
Show InChI InChI=1/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/s2
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0.140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 25: 4689-92 (2015)


BindingDB Entry DOI: 10.7270/Q2NV9M2W
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50211341
PNG
(5-bromo-6-chloro-N-((1s,4s)-4-(4-(2-isopropoxyphen...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cnc(Cl)c(Br)c1 |wU:16.17,19.24,(-7.75,-8.21,;-8.54,-9.53,;-10.08,-9.51,;-7.79,-10.88,;-8.57,-12.2,;-10.11,-12.18,;-10.9,-13.51,;-10.14,-14.86,;-8.6,-14.87,;-7.82,-13.55,;-6.29,-13.56,;-5.53,-14.9,;-3.99,-14.92,;-3.21,-13.6,;-3.95,-12.26,;-5.49,-12.24,;-1.67,-13.62,;-.92,-14.97,;.61,-14.99,;1.41,-13.67,;.65,-12.32,;-.89,-12.3,;2.96,-13.7,;3.74,-12.37,;2.41,-11.59,;5.06,-13.14,;4.5,-11.03,;6.05,-11.02,;6.8,-9.68,;6.02,-8.35,;6.78,-7.01,;4.47,-8.37,;3.69,-7.05,;3.72,-9.71,)|
Show InChI InChI=1S/C24H32BrClN4O3S/c1-17(2)33-23-6-4-3-5-22(23)30-13-11-29(12-14-30)19-9-7-18(8-10-19)28-34(31,32)20-15-21(25)24(26)27-16-20/h3-6,15-19,28H,7-14H2,1-2H3/t18-,19+
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0.140n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor


Bioorg Med Chem Lett 17: 3292-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50240952
PNG
((4-Methoxy-6,7-dihydro-5H-dibenzo[a,c]cyclohepten-...)
Show SMILES CCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc12
Show InChI InChI=1S/C20H23NO2/c1-3-20(22)21-13-17-11-15-7-5-4-6-14(15)10-16-8-9-18(23-2)12-19(16)17/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,21,22)
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0.160n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cells


J Med Chem 52: 826-33 (2009)


Article DOI: 10.1021/jm800974d
BindingDB Entry DOI: 10.7270/Q21J99N3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM82425
PNG
(CAS_61677 | ETORPHINE - HCI | NSC_61677)
Show SMILES CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c5c(CC2N(C)CCC315)ccc4O |c:9,TLB:16:17:8:24.23.21,7:8:24.23.21:19.18.17,9:8:24.23.21:19.18.17,THB:22:21:8:19.18.17,(7.51,1.44,;6.12,.92,;4.97,1.86,;3.58,1.33,;3.06,2.72,;4.11,-.06,;2.19,.81,;1.92,-.83,;.53,-1.78,;.54,-.47,;1.16,.67,;.87,1.89,;.87,3.38,;-.41,4.13,;-.43,.85,;-1.52,1.9,;-2.75,1.03,;-2.22,-.44,;-3.43,-1.4,;-2.64,-2.71,;-1.09,-2.63,;-1.24,-4.18,;-2.27,-5.25,;.23,-3.98,;-.13,-2.47,;-.69,-.85,;-4.92,-.98,;-5.27,.51,;-4.18,1.56,;-4.48,3.02,)|
Show InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
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0.180n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 423-8 (1995)


BindingDB Entry DOI: 10.7270/Q2TM78M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21865
PNG
((14beta)-17-(cyclopropylmethyl)-18-(1-hydroxy-1-me...)
Show SMILES [H][C@]12Cc3ccc(O)c4OC5[C@](CCN1CC1CC1)(c34)[C@@]21CCC5(OC)C(C1)C(C)(C)O |TLB:28:26:11.10:21.22,8:19:20:14.12.13,4:3:20:14.12.13|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19-,22?,24-,25+,26?/m1/s1
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0.180n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 423-8 (1995)


BindingDB Entry DOI: 10.7270/Q2TM78M9
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM86846
PNG
(CAS_106133-20-4 | NSC_60147 | Tamsulosin)
Show SMILES CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 640-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.068
BindingDB Entry DOI: 10.7270/Q27H1H5S
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100521
PNG
(CHEMBL3327078)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1/C18H24F3N3O3/c1-3-12(2)16(25)24-10-8-14(9-11-24)23-17(26)22-13-4-6-15(7-5-13)27-18(19,20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H2,22,23,26)/t12-/s2
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0.190n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor


Bioorg Med Chem Lett 17: 3292-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human cloned adrenergic alpha1a receptor


Bioorg Med Chem Lett 17: 3930-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.098
BindingDB Entry DOI: 10.7270/Q2639PF1
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM86846
PNG
(CAS_106133-20-4 | NSC_60147 | Tamsulosin)
Show SMILES CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 640-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.068
BindingDB Entry DOI: 10.7270/Q27H1H5S
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human cloned adrenergic alpha1d receptor


Bioorg Med Chem Lett 17: 3930-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.098
BindingDB Entry DOI: 10.7270/Q2639PF1
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor


Bioorg Med Chem Lett 17: 3292-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH
More data for this
Ligand-Target Pair
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