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Compile Data Set for Download or QSAR

Found 21270 hits with Last Name = 'lu' and Initial = 'a'   
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))
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)

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)


BindingDB Entry DOI: 10.7270/Q2R78H8P
More data for this
Ligand-Target Pair
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)

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)

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)

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)

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)

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)

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)

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)

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)

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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Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)

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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Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)

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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0n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)

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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Janssen Pharmaceutica NV

US Patent




US Patent US9745328 (2017)

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)

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)


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)


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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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


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)


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)


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)


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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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


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)


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)


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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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


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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0n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


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)


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)


BindingDB Entry DOI: 10.7270/Q2R78H8P
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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JANSSEN PHARMACEUTICA NV

US Patent




US Patent US9884878 (2018)


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)


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)

More data for this
Ligand-Target Pair
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate assessed as inhibition...


Bioorg Med Chem 23: 5326-33 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1FF5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50388434
PNG
(CHEMBL605525)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50417515
PNG
(CHEMBL1630755)
Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22+,23-,24+,25+,26+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50135183
PNG
(CHEMBL3745798)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r|
Show InChI InChI=1/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20-,21-,22-,23+,25-/s2
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0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272967
PNG
((S)-2-((1-(2-amino-7- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES CC[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1)C(N)=O |r|
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<0.0200n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
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
Vitamin D receptor


(Rattus norvegicus)
BDBM50304585
PNG
((20S)-1alpha,25-Dihydroxy-2-methylene-18,19-dinorv...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]-1-[#6]-[#6]-[#6@@H]2-[#6@@H]-1-[#6]-[#6]-[#6]\[#6]-2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-6-14-26(3,4)29)21-12-13-22-20(8-5-9-23(21)22)11-10-19-15-24(27)18(2)25(28)16-19/h10-11,17,21-25,27-29H,2,5-9,12-16H2,1,3-4H3/b20-11+/t17-,21+,22-,23+,24+,25+/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 17: 7658-69 (2009)


Article DOI: 10.1016/j.bmc.2009.09.047
BindingDB Entry DOI: 10.7270/Q26T0MQM
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50388439
PNG
(CHEMBL2059272)
Show SMILES [#6]-[#6@@H](-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)C([#6])([#6])[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C29H48O3/c1-19-25(30)17-21(18-26(19)31)10-11-22-9-8-14-29(7)23(12-13-24(22)29)20(2)27(3,4)15-16-28(5,6)32/h10-11,20,23-26,30-32H,1,8-9,12-18H2,2-7H3/b22-11+/t20-,23+,24-,25+,26+,29+/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272975
PNG
((S)-2-((1-(2-amino-4- fluorobenzo[d]thiazol- 6-yl)...)
Show SMILES NC(=O)[C@@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2nc(N)sc2c1)C1CC1 |r|
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<0.0200n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272966
PNG
((S)-2-((1-(2- aminobenzo[d]oxazol- 5-yl)-7,8,9,10-...)
Show SMILES CC[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1)C(N)=O |r|
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<0.0200n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272964
PNG
((S)-2-((1-(3-fluoro-4- (1H-1,2,4-triazol-3- yl)phe...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc(-c2nc[nH]n2)c(F)c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272960
PNG
((S)-2-((1-(2- aminothiazolo[5,4- b]pyridin-5-yl)- ...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2nc(N)sc2n1)C(N)=O |r|
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Genentech, Inc.

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US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272959
PNG
((S)-2-((1-(2-amino-7- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES C[C@H](N(C)c1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272956
PNG
((S)-2-((1-(2-amino-4,7- difluorobenzo[d]oxazol- 5-...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1F)C(N)=O |r|
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US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272936
PNG
((S)-2-((1-(2-amino-4- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1F)C(N)=O |r|
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US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272937
PNG
((S)-2-((1-(2-amino-4- fluorobenzo[d]thiazol- 6-yl)...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2nc(N)sc2c1)C(N)=O |r|
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US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
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