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Compile Data Set for Download or QSAR

Found 709 hits with Last Name = 'zou' 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
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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100 -40.0n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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200 -38.2n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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500 -36.0n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50296704
PNG
(3-{4-[2-Amino-6-(4-benzyl-piperazin-1-yl)-pyrimidi...)
Show SMILES CC(Cc1ccc(Oc2cc(nc(N)n2)N2CCN(Cc3ccccc3)CC2)cc1)(Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H33N5O4/c1-31(29(37)38,40-26-10-6-3-7-11-26)21-23-12-14-25(15-13-23)39-28-20-27(33-30(32)34-28)36-18-16-35(17-19-36)22-24-8-4-2-5-9-24/h2-15,20H,16-19,21-22H2,1H3,(H,37,38)(H2,32,33,34)
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1.00E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse liver microsome 11betaHSD1 reductase activity expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem 17: 5722-32 (2009)


Article DOI: 10.1016/j.bmc.2009.05.082
BindingDB Entry DOI: 10.7270/Q2571CZ2
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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3.00E+3 -31.5n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Mus musculus)
BDBM50447413
PNG
(CHEMBL3115157)
Show SMILES Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
Show InChI InChI=1S/C17H17N3O5S/c1-10-3-4-11(2)14(7-10)19-16(21)9-18-26(23,24)12-5-6-13-15(8-12)25-17(22)20-13/h3-8,18H,9H2,1-2H3,(H,19,21)(H,20,22)
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3.20E+3n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells using p-nitrophenyl phosphate as subst...


Bioorg Med Chem Lett 24: 1000-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.043
BindingDB Entry DOI: 10.7270/Q2ST7RB8
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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4.00E+3 -30.8n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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8.00E+3 -29.1n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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8.00E+3 -29.1n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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1.60E+4 -27.4n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92964
PNG
(CHEMBL182928 | Oxalate)
Show SMILES [O-]C(=O)C([O-])=O
Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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4.30E+4n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92965
PNG
(3,3-Difluoroxaloacetate)
Show SMILES OC(O)(C([O-])=O)C(F)(F)C([O-])=O
Show InChI InChI=1S/C4H4F2O6/c5-3(6,1(7)8)4(11,12)2(9)10/h11-12H,(H,7,8)(H,9,10)/p-2
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4.50E+5n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92966
PNG
(Acetopyruvate)
Show SMILES CC(=O)CC(=O)C([O-])=O
Show InChI InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1
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5.60E+5n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92966
PNG
(Acetopyruvate)
Show SMILES CC(=O)CC(=O)C([O-])=O
Show InChI InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1
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1.09E+6n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92967
PNG
(Phosphonopyruvate)
Show SMILES [O-]C(=O)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
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3.00E+6n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50273976
PNG
(2-oxopentanoate | 2-oxovalerate | alpha-ketovalera...)
Show SMILES CCCC(=O)C([O-])=O
Show InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
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3.20E+6n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50273976
PNG
(2-oxopentanoate | 2-oxovalerate | alpha-ketovalera...)
Show SMILES CCCC(=O)C([O-])=O
Show InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
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6.70E+6n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50159792
PNG
(CHEMBL181886 | Natriumpyruvat | Pyruvate | pyruvic...)
Show SMILES CC(=O)C([O-])=O
Show InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1
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7.20E+6n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249221
PNG
(5-((2R)-2-aminocyclohexylamino)-7-(3,5-dimethoxyph...)
Show SMILES COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
Show InChI InChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249222
PNG
(5-((2R)-2-aminocycloheptylamino)-7-(3,5-dimethoxyp...)
Show SMILES COc1cc(Nc2nc(NC3CCCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
Show InChI InChI=1S/C22H29N7O3/c1-31-14-10-13(11-15(12-14)32-2)26-20-18(19(24)30)21-25-8-9-29(21)22(28-20)27-17-7-5-3-4-6-16(17)23/h8-12,16-17,26H,3-7,23H2,1-2H3,(H2,24,30)(H,27,28)/t16-,17?/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114813
PNG
(8-(4'-Bromo-biphenyl-4-yl)-8-oxo-octanoic acid hyd...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C20H22BrNO3/c21-18-13-11-16(12-14-18)15-7-9-17(10-8-15)19(23)5-3-1-2-4-6-20(24)22-25/h7-14,25H,1-6H2,(H,22,24)
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n/an/a 2n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Eur J Med Chem 44: 2868-76 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.008
BindingDB Entry DOI: 10.7270/Q2HM58HD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249508
PNG
(5-(((2R)-2-aminocyclohexyl)methyl)-7-(3,5-dimethyl...)
Show SMILES Cc1cc(C)cc(Nc2nc(CC3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
Show InChI InChI=1S/C22H28N6O/c1-13-9-14(2)11-16(10-13)26-21-19(20(24)29)22-25-7-8-28(22)18(27-21)12-15-5-3-4-6-17(15)23/h7-11,15,17,26H,3-6,12,23H2,1-2H3,(H2,24,29)/t15?,17-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249229
PNG
(5-((2R)-2-aminocyclohexylamino)-7-(3,5-dimethoxyph...)
Show SMILES COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
Show InChI InChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)24-18-16(17(22)29)19-27-23-10-28(19)20(26-18)25-15-6-4-3-5-14(15)21/h7-10,14-15,24H,3-6,21H2,1-2H3,(H2,22,29)(H,25,26)/t14-,15?/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114835
PNG
((E)-8-(biphenyl-4-yl)-N-hydroxy-8-(hydroxyimino)oc...)
Show SMILES ONC(=O)CCCCCCC(N=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H24N2O3/c23-20(22-25)11-7-2-1-6-10-19(21-24)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,19,25H,1-2,6-7,10-11H2,(H,22,23)
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n/an/a 4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Eur J Med Chem 44: 2868-76 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.008
BindingDB Entry DOI: 10.7270/Q2HM58HD
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151347
PNG
(2-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-n...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
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n/an/a 4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of TGFR1


Eur J Med Chem 44: 4259-65 (2009)


Article DOI: 10.1016/j.ejmech.2009.07.008
BindingDB Entry DOI: 10.7270/Q2BC3ZM9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249539
PNG
(5-((1S,2R)-2-aminocyclohexylamino)-7-(3,5-dimethox...)
Show SMILES COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
Show InChI InChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50249230
PNG
(5-((1R,2S)-2-aminocyclohexylamino)-7-(3,5-dimethox...)
Show SMILES COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
Show InChI InChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Syk (unknown origin)


Bioorg Med Chem Lett 19: 1944-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.049
BindingDB Entry DOI: 10.7270/Q2WM1D98
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114811
PNG
(8-Oxo-8-[4-(4-phenyl-piperazin-1-yl)-phenyl]-octan...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O3/c28-23(10-6-1-2-7-11-24(29)25-30)20-12-14-22(15-13-20)27-18-16-26(17-19-27)21-8-4-3-5-9-21/h3-5,8-9,12-15,30H,1-2,6-7,10-11,16-19H2,(H,25,29)
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n/an/a 4.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Eur J Med Chem 44: 2868-76 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.008
BindingDB Entry DOI: 10.7270/Q2HM58HD
More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332633
PNG
(3-(4-fluorophenyl)-1-(2-{[4-(trifluoromethyl)pheny...)
Show SMILES Fc1ccc(cc1)C#CC(=O)N1CCC2(CN(C2)C(=O)c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C24H20F4N2O2/c25-20-8-1-17(2-9-20)3-10-21(31)29-13-11-23(12-14-29)15-30(16-23)22(32)18-4-6-19(7-5-18)24(26,27)28/h1-2,4-9H,11-16H2
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332636
PNG
(3-(4-chlorophenyl)-1-{7-[(4-methoxyphenyl)carbonyl...)
Show SMILES COc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C24H23ClN2O3/c1-30-21-9-5-19(6-10-21)23(29)26-14-12-24(13-15-26)16-27(17-24)22(28)11-4-18-2-7-20(25)8-3-18/h2-3,5-10H,12-17H2,1H3
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332640
PNG
(1-{7-[(4-bromophenyl)carbonyl]-2,7-diazaspiro[3.5]...)
Show SMILES Fc1ccc(cc1)C#CC(=O)N1CC2(C1)CCN(CC2)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C23H20BrFN2O2/c24-19-6-4-18(5-7-19)22(29)26-13-11-23(12-14-26)15-27(16-23)21(28)10-3-17-1-8-20(25)9-2-17/h1-2,4-9H,11-16H2
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332641
PNG
(3-(4-fluorophenyl)-1-(7-{[4-(trifluoromethyl)pheny...)
Show SMILES Fc1ccc(cc1)C#CC(=O)N1CC2(C1)CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H20F4N2O2/c25-20-8-1-17(2-9-20)3-10-21(31)30-15-23(16-30)11-13-29(14-12-23)22(32)18-4-6-19(7-5-18)24(26,27)28/h1-2,4-9H,11-16H2
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332645
PNG
(5-chloroindol-2-yl 9-{[3-fluoro-4-(trifluoromethyl...)
Show SMILES Fc1cc(ccc1C(F)(F)F)C(=O)N1CCC2(CCN(CC2)C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
Show InChI InChI=1S/C26H24ClF4N3O2/c27-18-2-4-21-17(13-18)15-22(32-21)24(36)34-11-7-25(8-12-34)5-9-33(10-6-25)23(35)16-1-3-19(20(28)14-16)26(29,30)31/h1-4,13-15,32H,5-12H2
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332646
PNG
(5-bromoindol-2-yl 7-{[4-(trifluoromethyl)phenyl]ca...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
Show InChI InChI=1S/C24H21BrF3N3O2/c25-18-5-6-19-16(11-18)12-20(29-19)22(33)31-13-23(14-31)7-9-30(10-8-23)21(32)15-1-3-17(4-2-15)24(26,27)28/h1-6,11-12,29H,7-10,13-14H2
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332648
PNG
((2E)-3-(4-bromophenyl)-1-{2-[(4-chlorophenyl)carbo...)
Show SMILES Clc1ccc(cc1)C(=O)N1CC2(C1)CCN(CC2)C(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C23H22BrClN2O2/c24-19-6-1-17(2-7-19)3-10-21(28)26-13-11-23(12-14-26)15-27(16-23)22(29)18-4-8-20(25)9-5-18/h1-10H,11-16H2/b10-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332573
PNG
((2E)-3-(3,4-dichlorophenyl)-1-{7-[(4-fluorophenyl)...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C23H21Cl2FN2O2/c24-19-7-1-16(13-20(19)25)2-8-21(29)28-14-23(15-28)9-11-27(12-10-23)22(30)17-3-5-18(26)6-4-17/h1-8,13H,9-12,14-15H2/b8-2+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332574
PNG
((2E)-3-(3,4-dichlorophenyl)-1-{7-[(4-chlorophenyl)...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C23H21Cl3N2O2/c24-18-5-3-17(4-6-18)22(30)27-11-9-23(10-12-27)14-28(15-23)21(29)8-2-16-1-7-19(25)20(26)13-16/h1-8,13H,9-12,14-15H2/b8-2+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332575
PNG
((2E)-3-(3,4-dichlorophenyl)-1-(7-{[4-(trifluoromet...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C24H21Cl2F3N2O2/c25-19-7-1-16(13-20(19)26)2-8-21(32)31-14-23(15-31)9-11-30(12-10-23)22(33)17-3-5-18(6-4-17)24(27,28)29/h1-8,13H,9-12,14-15H2/b8-2+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332580
PNG
((2E)-1-{2-[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl...)
Show SMILES Clc1ccc(\C=C\C(=O)N2CC3(C2)CCN(CC3)C(=O)\C=C\c2ccc(Cl)c(Cl)c2)cc1Cl
Show InChI InChI=1S/C25H22Cl4N2O2/c26-19-5-1-17(13-21(19)28)3-7-23(32)30-11-9-25(10-12-30)15-31(16-25)24(33)8-4-18-2-6-20(27)22(29)14-18/h1-8,13-14H,9-12,15-16H2/b7-3+,8-4+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332584
PNG
(5-chloroindol-2-yl 7-{[4-(trifluoromethyl)phenyl]c...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
Show InChI InChI=1S/C24H21ClF3N3O2/c25-18-5-6-19-16(11-18)12-20(29-19)22(33)31-13-23(14-31)7-9-30(10-8-23)21(32)15-1-3-17(4-2-15)24(26,27)28/h1-6,11-12,29H,7-10,13-14H2
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332585
PNG
(5-chloroindol-2-yl 7-[(4-chlorophenyl)carbonyl]-2,...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
Show InChI InChI=1S/C23H21Cl2N3O2/c24-17-3-1-15(2-4-17)21(29)27-9-7-23(8-10-27)13-28(14-23)22(30)20-12-16-11-18(25)5-6-19(16)26-20/h1-6,11-12,26H,7-10,13-14H2
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332588
PNG
(4-({2-[(2E)-3-(4-bromophenyl)prop-2-enoyl]-2,7-dia...)
Show SMILES Fc1cc(ccc1C#N)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Br)cc2)CC1
Show InChI InChI=1S/C24H21BrFN3O2/c25-20-6-1-17(2-7-20)3-8-22(30)29-15-24(16-29)9-11-28(12-10-24)23(31)18-4-5-19(14-27)21(26)13-18/h1-8,13H,9-12,15-16H2/b8-3+
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n/an/a<5n/an/an/an/an/an/a



SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332589
PNG
((2E)-1-{7-[(3,5-difluorophenyl)carbonyl]-2,7-diaza...)
Show SMILES Fc1cc(F)cc(c1)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Br)cc2)CC1
Show InChI InChI=1S/C23H21BrF2N2O2/c24-18-4-1-16(2-5-18)3-6-21(29)28-14-23(15-28)7-9-27(10-8-23)22(30)17-11-19(25)13-20(26)12-17/h1-6,11-13H,7-10,14-15H2/b6-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332590
PNG
((2E)-3-(4-bromophenyl)-1-(7-{[4-fluoro-2-(trifluor...)
Show SMILES Fc1ccc(C(=O)N2CCC3(CN(C3)C(=O)\C=C\c3ccc(Br)cc3)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H21BrF4N2O2/c25-17-4-1-16(2-5-17)3-8-21(32)31-14-23(15-31)9-11-30(12-10-23)22(33)19-7-6-18(26)13-20(19)24(27,28)29/h1-8,13H,9-12,14-15H2/b8-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332591
PNG
(5-bromoindol-2-yl 7-[(4-bromophenyl)carbonyl]-2,7-...)
Show SMILES Brc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
Show InChI InChI=1S/C23H21Br2N3O2/c24-17-3-1-15(2-4-17)21(29)27-9-7-23(8-10-27)13-28(14-23)22(30)20-12-16-11-18(25)5-6-19(16)26-20/h1-6,11-12,26H,7-10,13-14H2
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332593
PNG
(5-bromoindol-2-yl 7-{[4-fluoro-2-(trifluoromethyl)...)
Show SMILES Fc1ccc(C(=O)N2CCC3(CN(C3)C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H20BrF4N3O2/c25-15-1-4-19-14(9-15)10-20(30-19)22(34)32-12-23(13-32)5-7-31(8-6-23)21(33)17-3-2-16(26)11-18(17)24(27,28)29/h1-4,9-11,30H,5-8,12-13H2
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332596
PNG
((2E)-1-{7-[(4-aminophenyl)carbonyl]-2,7-diazaspiro...)
Show SMILES Nc1ccc(cc1)C(=O)N1CCC2(CN(C2)C(=O)\C=C\c2ccc(Br)cc2)CC1
Show InChI InChI=1S/C23H24BrN3O2/c24-19-6-1-17(2-7-19)3-10-21(28)27-15-23(16-27)11-13-26(14-12-23)22(29)18-4-8-20(25)9-5-18/h1-10H,11-16,25H2/b10-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332597
PNG
((2E)-3-(4-bromophenyl)-1-(2-{[4-fluoro-2-(trifluor...)
Show SMILES Fc1ccc(C(=O)N2CC3(C2)CCN(CC3)C(=O)\C=C\c2ccc(Br)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H21BrF4N2O2/c25-17-4-1-16(2-5-17)3-8-21(32)30-11-9-23(10-12-30)14-31(15-23)22(33)19-7-6-18(26)13-20(19)24(27,28)29/h1-8,13H,9-12,14-15H2/b8-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
G-protein coupled receptor 183


(Homo sapiens (Human))
BDBM332598
PNG
((2E)-3-(4-bromophenyl)-1-{2-[(4-fluorophenyl)carbo...)
Show SMILES Fc1ccc(cc1)C(=O)N1CC2(C1)CCN(CC2)C(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C23H22BrFN2O2/c24-19-6-1-17(2-7-19)3-10-21(28)26-13-11-23(12-14-26)15-27(16-23)22(29)18-4-8-20(25)9-5-18/h1-10H,11-16H2/b10-3+
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SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

US Patent


Assay Description
The test compounds that demonstrated a corrected % activity of >=50% were defined as inhibitors of the reaction. The experimental values were normali...


US Patent US10196369 (2019)

More data for this
Ligand-Target Pair
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