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Compile Data Set for Download or QSAR

Found 10769 hits with Last Name = 'zhang' and Initial = 'w'   
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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50091350
PNG
(CHEMBL3582270)
Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1
Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)
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0.100n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.150n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from alpha1-adrenoceptor (unknown origin) in cerebral cortex membranes after 60 mins by TopCount scintillation counting ...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464861
PNG
(CHEMBL4291322)
Show SMILES Fc1ccc2[nH]cc(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c2c1
Show InChI InChI=1S/C26H26FN3/c27-22-10-11-25-24(18-22)21(19-28-25)12-13-29-14-16-30(17-15-29)26-9-5-4-8-23(26)20-6-2-1-3-7-20/h1-11,18-19,28H,12-17H2
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0.260n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091350
PNG
(CHEMBL3582270)
Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1
Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)
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0.300n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.310n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 25: 5299-305 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.045
BindingDB Entry DOI: 10.7270/Q26W9CW2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50055499
PNG
(CHEMBL3326002)
Show SMILES CCCCNc1ncc2c(nn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C25H34N6O4S/c1-2-3-12-26-25-27-17-22-23(29-31(24(22)28-25)19-6-8-20(32)9-7-19)18-4-10-21(11-5-18)36(33,34)30-13-15-35-16-14-30/h4-5,10-11,17,19-20,32H,2-3,6-9,12-16H2,1H3,(H,26,27,28)/t19-,20-
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0.330n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay


J Med Chem 57: 7031-41 (2014)


Article DOI: 10.1021/jm500749d
BindingDB Entry DOI: 10.7270/Q2K075XQ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50091350
PNG
(CHEMBL3582270)
Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1
Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)
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0.400n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50469353
PNG
(CHEMBL4283353)
Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCCN(C)CC2)cc1
Show InChI InChI=1S/C30H44N6O/c1-4-6-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-11-13-26(37)14-12-25)24-9-7-23(8-10-24)20-35-16-5-15-34(3)17-18-35/h7-10,19,21-22,25-26,37H,4-6,11-18,20H2,1-3H3,(H,31,32,33)/t22-,25-,26-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



UNC Eshelman School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay


J Med Chem 61: 10242-10254 (2018)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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0.470n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake in SERT (unknown origin)


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50464861
PNG
(CHEMBL4291322)
Show SMILES Fc1ccc2[nH]cc(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c2c1
Show InChI InChI=1S/C26H26FN3/c27-22-10-11-25-24(18-22)21(19-28-25)12-13-29-14-16-30(17-15-29)26-9-5-4-8-23(26)20-6-2-1-3-7-20/h1-11,18-19,28H,12-17H2
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0.530n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation count...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464857
PNG
(CHEMBL4277476)
Show SMILES Fc1cccc(c1)-c1c(F)cccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C27H26F3N3/c28-21-6-1-4-19(16-21)27-24(30)7-2-8-26(27)33-14-12-32(13-15-33)11-3-5-20-18-31-25-10-9-22(29)17-23(20)25/h1-2,4,6-10,16-18,31H,3,5,11-15H2
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0.550n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Eur J Med Chem 44: 3318-22 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.021
BindingDB Entry DOI: 10.7270/Q2DR2WGQ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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0.600n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481120
PNG
(FLUTEMETAMOL | Flutemetamol | [3H]-Flutemetamol)
Show SMILES CNc1ccc(cc1F)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
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0.740n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50452368
PNG
(CHEMBL4215605)
Show SMILES Clc1ccc(CCN2CCN(CC2)c2ccccc2-c2ccccc2)cc1Cl
Show InChI InChI=1S/C24H24Cl2N2/c25-22-11-10-19(18-23(22)26)12-13-27-14-16-28(17-15-27)24-9-5-4-8-21(24)20-6-2-1-3-7-20/h1-11,18H,12-17H2
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0.75n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464863
PNG
(CHEMBL4285796)
Show SMILES Fc1cccc(c1)-c1ccccc1N1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C26H25F2N3/c27-21-5-3-4-19(16-21)23-6-1-2-7-26(23)31-14-12-30(13-15-31)11-10-20-18-29-25-9-8-22(28)17-24(20)25/h1-9,16-18,29H,10-15H2
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0.790n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50452370
PNG
(CHEMBL4209430)
Show SMILES Clc1ccc(CCN2CCN(CC2)c2nsc3ccccc23)cc1Cl
Show InChI InChI=1S/C19H19Cl2N3S/c20-16-6-5-14(13-17(16)21)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-18(15)25-22-19/h1-6,13H,7-12H2
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0.840n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation count...


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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0.870n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057015
PNG
(CHEMBL3331617)
Show SMILES Cc1nc([se]c1C(O)=O)-c1ccc(OCC=C)c(c1)C#N
Show InChI InChI=1S/C15H12N2O3Se/c1-3-6-20-12-5-4-10(7-11(12)8-16)14-17-9(2)13(21-14)15(18)19/h3-5,7H,1,6H2,2H3,(H,18,19)
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0.900n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by Lineweaver-Burk plot


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464864
PNG
(CHEMBL4286174)
Show SMILES Fc1ccc2[nH]cc(CCCN3CCN(CC3)c3ccccc3-c3ccccc3)c2c1
Show InChI InChI=1S/C27H28FN3/c28-23-12-13-26-25(19-23)22(20-29-26)9-6-14-30-15-17-31(18-16-30)27-11-5-4-10-24(27)21-7-2-1-3-8-21/h1-5,7-8,10-13,19-20,29H,6,9,14-18H2
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1.10n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173640
PNG
(4-[(E)-2-(4-Dimethylamino-phenyl)-vinyl]-phenol | ...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C16H17NO/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14/h3-12,18H,1-2H3/b4-3+
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464866
PNG
(CHEMBL4278933)
Show SMILES Fc1cccc(c1)-c1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C27H27F2N3/c28-22-7-3-5-20(17-22)24-8-1-2-9-27(24)32-15-13-31(14-16-32)12-4-6-21-19-30-26-11-10-23(29)18-25(21)26/h1-3,5,7-11,17-19,30H,4,6,12-16H2
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1.10n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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1.17n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50122787
PNG
(2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyr...)
Show SMILES CN(C)c1ccc(cc1)-c1cn2cc(I)ccc2n1
Show InChI InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3
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1.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50109052
PNG
((4-Benzothiazol-2-yl-phenyl)-methyl-amine | 4-(ben...)
Show SMILES CNc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3
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1.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091351
PNG
(CHEMBL3582269)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1cn(nn1)-c1cc2ccc(O)cc2oc1=O
Show InChI InChI=1S/C26H24N8O6/c1-38-21-11-16-17(12-22(21)39-2)28-26(29-23(16)27)33-7-5-32(6-8-33)24(36)18-13-34(31-30-18)19-9-14-3-4-15(35)10-20(14)40-25(19)37/h3-4,9-13,35H,5-8H2,1-2H3,(H2,27,28,29)
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1.30n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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1.46n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50452372
PNG
(CHEMBL4204665)
Show SMILES COc1ccccc1N1CCN(CCCN2CCOc3ccccc23)CC1
Show InChI InChI=1S/C22H29N3O2/c1-26-21-9-4-2-7-19(21)25-15-13-23(14-16-25)11-6-12-24-17-18-27-22-10-5-3-8-20(22)24/h2-5,7-10H,6,11-18H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1A receptor (unknown origin)


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50479453
PNG
(CHEMBL519255)
Show SMILES FCCOCCOCCOc1ccc(cc1)C#Cc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H22FNO3/c23-10-12-25-13-14-26-15-16-27-21-6-3-18(4-7-21)1-2-19-5-8-22-20(17-19)9-11-24-22/h3-9,11,17,24H,10,12-16H2
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1.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta-amyloid plaques in AD patient brain


Bioorg Med Chem Lett 18: 4823-7 (2008)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50452372
PNG
(CHEMBL4204665)
Show SMILES COc1ccccc1N1CCN(CCCN2CCOc3ccccc23)CC1
Show InChI InChI=1S/C22H29N3O2/c1-26-21-9-4-2-7-19(21)25-15-13-23(14-16-25)11-6-12-24-17-18-27-22-10-5-3-8-20(22)24/h2-5,7-10H,6,11-18H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1A receptor (unknown origin)


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50185473
PNG
(4-(3-(4-chlorophenyl)-3-hydroxy-8-aza-bicyclo[3.2....)
Show SMILES OC1(CC2CCC(C1)N2CCCC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClFNO2/c24-18-7-5-17(6-8-18)23(28)14-20-11-12-21(15-23)26(20)13-1-2-22(27)16-3-9-19(25)10-4-16/h3-10,20-21,28H,1-2,11-15H2
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1.60n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human cloned dopamine D2 receptor by radioligand binding assay


Bioorg Med Chem Lett 16: 3219-23 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.057
BindingDB Entry DOI: 10.7270/Q2571BM5
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481119
PNG
(AZD-2184 | CHEMBL570378)
Show SMILES CNc1ccc(cn1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)
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1.70n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285668
PNG
(2-(4-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-prop...)
Show SMILES COc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)
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1.70n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to dopaminergic D3 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5299-305 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.045
BindingDB Entry DOI: 10.7270/Q26W9CW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50464859
PNG
(CHEMBL4289361)
Show SMILES Fc1cc(N2CCN(CCc3coc4ccccc34)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H22FN3O/c24-19-14-17-4-3-8-25-23(17)21(15-19)27-12-10-26(11-13-27)9-7-18-16-28-22-6-2-1-5-20(18)22/h1-6,8,14-16H,7,9-13H2
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1.90n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1A receptor (unknown origin)


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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1.93n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481123
PNG
(CHEMBL570610)
Show SMILES CN(C)c1ccc(\C=C\c2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H16IN/c1-18(2)16-11-7-14(8-12-16)4-3-13-5-9-15(17)10-6-13/h3-12H,1-2H3/b4-3+
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2n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193663
PNG
(CHEMBL3929944)
Show SMILES Cc1noc(C)c1-c1ccc2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H22ClN3O3/c1-11-9-12(2)24-21(27)17(11)10-26-8-7-15-5-6-16(20(23)19(15)22(26)28)18-13(3)25-29-14(18)4/h5-6,9H,7-8,10H2,1-4H3,(H,24,27)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091352
PNG
(CHEMBL3582268)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1cc2ccc(O)cc2oc1=O
Show InChI InChI=1S/C24H23N5O6/c1-33-19-11-15-17(12-20(19)34-2)26-24(27-21(15)25)29-7-5-28(6-8-29)22(31)16-9-13-3-4-14(30)10-18(13)35-23(16)32/h3-4,9-12,30H,5-8H2,1-2H3,(H2,25,26,27)
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2.10n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481133
PNG
(BAY-94-9172 | CHEMBL566723)
Show SMILES CNc1ccc(\C=C\c2ccc(OCCCCCCF)cc2)cc1
Show InChI InChI=1S/C21H26FNO/c1-23-20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)24-17-5-3-2-4-16-22/h6-15,23H,2-5,16-17H2,1H3/b7-6+
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2.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057015
PNG
(CHEMBL3331617)
Show SMILES Cc1nc([se]c1C(O)=O)-c1ccc(OCC=C)c(c1)C#N
Show InChI InChI=1S/C15H12N2O3Se/c1-3-6-20-12-5-4-10(7-11(12)8-16)14-17-9(2)13(21-14)15(18)19/h3-5,7H,1,6H2,2H3,(H,18,19)
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2.30n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by secondary Lineweaver-Burk plot


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464858
PNG
(CHEMBL4294077)
Show SMILES Fc1ccc2[nH]cc(CCN3CCN(CC3)c3ccccc3-c3ccccc3F)c2c1
Show InChI InChI=1S/C26H25F2N3/c27-20-9-10-25-23(17-20)19(18-29-25)11-12-30-13-15-31(16-14-30)26-8-4-2-6-22(26)21-5-1-3-7-24(21)28/h1-10,17-18,29H,11-16H2
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2.30n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50452371
PNG
(CHEMBL4217339)
Show SMILES COc1ccccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
Show InChI InChI=1S/C22H25FN2O2S/c1-27-21-5-3-2-4-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-7-6-16(23)14-17(18)22/h2-7,14-15,20,26H,8-13H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM52401
PNG
(4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimet...)
Show SMILES CN(C)c1ccc(\C=C\c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+
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2.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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2.40n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50452366
PNG
(CHEMBL4203932)
Show SMILES OC(CN1CCN(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H20Cl2N2O/c19-16-7-6-14(12-17(16)20)18(23)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,18,23H,8-11,13H2
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2.40n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation count...


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50464856
PNG
(CHEMBL4288120)
Show SMILES Fc1cccc(c1)-c1ccc(F)cc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C27H26F3N3/c28-21-5-1-3-19(15-21)24-8-6-23(30)17-27(24)33-13-11-32(12-14-33)10-2-4-20-18-31-26-9-7-22(29)16-25(20)26/h1,3,5-9,15-18,31H,2,4,10-14H2
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2.60n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...


Eur J Med Chem 144: 701-715 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50133171
PNG
(CHEMBL3634821)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(Cc3nc4ccccc4o3)cc2)CC1
Show InChI InChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2
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2.70n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 25: 5299-305 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.045
BindingDB Entry DOI: 10.7270/Q26W9CW2
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50118336
PNG
(1-(5-Fluoro-benzo[b]thiophen-3-yl)-3-(4-quinolin-8...)
Show SMILES OC(CCN1CCN(CC1)c1cccc2cccnc12)c1csc2ccc(F)cc12
Show InChI InChI=1S/C24H24FN3OS/c25-18-6-7-23-19(15-18)20(16-30-23)22(29)8-10-27-11-13-28(14-12-27)21-5-1-3-17-4-2-9-26-24(17)21/h1-7,9,15-16,22,29H,8,10-14H2
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2.70n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from rat frontal cortex 5-HT1A receptor measured after 15 mins


Bioorg Med Chem Lett 27: 5420-5423 (2017)

More data for this
Ligand-Target Pair
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