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Compile Data Set for Download or QSAR

Found 2088 hits with Last Name = 'shi' and Initial = 'z'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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0.0260 -60.4n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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0.120 -56.6n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26|
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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1.70 -50.1n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50330030
PNG
(CHEMBL1269632 | [(3-Bromophenyl)-(3-hydroxyphenyl)...)
Show SMILES NC(=S)NN=C(c1cccc(O)c1)c1cccc(Br)c1 |w:4.3|
Show InChI InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)
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3.70n/an/an/an/an/an/an/an/a



Baylor University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1304-1310 (2017)


BindingDB Entry DOI: 10.7270/Q23B62C1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-HT2A receptor in human frontal cortex after 30 mins by scintillation counting


Bioorg Med Chem Lett 23: 1953-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.045
BindingDB Entry DOI: 10.7270/Q2S183VK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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4.60 -47.6n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50232473
PNG
(CHEMBL4087627)
Show SMILES NC(=S)N\N=C(/c1cccc(O)c1)c1cc(Br)cc(Br)c1
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8.40n/an/an/an/an/an/an/an/a



Baylor University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1304-1310 (2017)


BindingDB Entry DOI: 10.7270/Q23B62C1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in human frontal cortex after 30 mins by scintillation counting


Bioorg Med Chem Lett 23: 1953-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.045
BindingDB Entry DOI: 10.7270/Q2S183VK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from D2 receptor in human corpus striatum after 30 mins by scintillation counting


Bioorg Med Chem Lett 23: 1953-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.045
BindingDB Entry DOI: 10.7270/Q2S183VK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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18 -44.2n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402859
PNG
(CHEMBL2205591)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C19H15F5N2O3S/c20-18(21)8-26(9-18)17(28)14-11-5-6-29-7-13(11)30-16(14)25-15(27)10-3-1-2-4-12(10)19(22,23)24/h1-4H,5-9H2,(H,25,27)
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81.5n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209260
PNG
((S)-1-(5-chloronaphthalen-2-ylsulfonyl)-N-methyl-N...)
Show SMILES CN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H34ClN3O3S/c1-31(24-15-19-32(20-16-24)18-14-22-7-3-2-4-8-22)29(34)28-11-6-17-33(28)37(35,36)25-12-13-26-23(21-25)9-5-10-27(26)30/h2-5,7-10,12-13,21,24,28H,6,11,14-20H2,1H3/t28-/m0/s1
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100n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C |(17.73,-40.24,;19.06,-41.01,;19.06,-42.55,;20.39,-40.24,;20.4,-38.7,;21.73,-37.93,;23.06,-38.69,;24.39,-37.91,;25.73,-38.69,;27.06,-37.93,;28.39,-38.69,;28.39,-40.23,;27.06,-41,;25.73,-40.23,;24.39,-41.01,;23.06,-40.24,;21.73,-41.01,;29.73,-41,;29.73,-42.54,;31.06,-40.23,)|
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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110 -39.7n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209260
PNG
((S)-1-(5-chloronaphthalen-2-ylsulfonyl)-N-methyl-N...)
Show SMILES CN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H34ClN3O3S/c1-31(24-15-19-32(20-16-24)18-14-22-7-3-2-4-8-22)29(34)28-11-6-17-33(28)37(35,36)25-12-13-26-23(21-25)9-5-10-27(26)30/h2-5,7-10,12-13,21,24,28H,6,11,14-20H2,1H3/t28-/m0/s1
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150n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of mouse MDC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402858
PNG
(CHEMBL2205592)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C19H15F5N2O4S/c20-18(21)8-26(9-18)17(28)14-11-5-6-29-7-13(11)31-16(14)25-15(27)10-3-1-2-4-12(10)30-19(22,23)24/h1-4H,5-9H2,(H,25,27)
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240n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209278
PNG
((S)-N-(1-(2-carbamoylphenethyl)piperidin-4-yl)-1-(...)
Show SMILES CN(C1CCN(CCc2ccccc2C(N)=O)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C30H35ClN4O4S/c1-33(23-14-18-34(19-15-23)17-13-21-6-2-3-8-26(21)29(32)36)30(37)28-10-5-16-35(28)40(38,39)24-11-12-25-22(20-24)7-4-9-27(25)31/h2-4,6-9,11-12,20,23,28H,5,10,13-19H2,1H3,(H2,32,36)/t28-/m0/s1
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240n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402864
PNG
(CHEMBL2205615)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H21F3N2O3S/c22-21(23,24)15-7-3-2-6-13(15)18(27)25-19-17(14-8-11-29-12-16(14)30-19)20(28)26-9-4-1-5-10-26/h2-3,6-7H,1,4-5,8-12H2,(H,25,27)
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241n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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250 -37.7n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209261
PNG
((S)-N-(1-(2-fluorophenethyl)piperidin-4-yl)-1-(5-c...)
Show SMILES CN(C1CCN(CCc2ccccc2F)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H33ClFN3O3S/c1-32(23-14-18-33(19-15-23)17-13-21-6-2-3-9-27(21)31)29(35)28-10-5-16-34(28)38(36,37)24-11-12-25-22(20-24)7-4-8-26(25)30/h2-4,6-9,11-12,20,23,28H,5,10,13-19H2,1H3/t28-/m0/s1
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260n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209251
PNG
((S)-N-(1-(2-aminophenethyl)piperidin-4-yl)-1-(5-ch...)
Show SMILES CN(C1CCN(CCc2ccccc2N)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H35ClN4O3S/c1-32(23-14-18-33(19-15-23)17-13-21-6-2-3-9-27(21)31)29(35)28-10-5-16-34(28)38(36,37)24-11-12-25-22(20-24)7-4-8-26(25)30/h2-4,6-9,11-12,20,23,28H,5,10,13-19,31H2,1H3/t28-/m0/s1
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280n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120263
PNG
(N-methylacridinium)
Show SMILES C[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C14H12N/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3/q+1
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310 -37.1n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402863
PNG
(CHEMBL2205616)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H21F3N2O4S/c22-21(23,24)30-15-7-3-2-6-13(15)18(27)25-19-17(14-8-11-29-12-16(14)31-19)20(28)26-9-4-1-5-10-26/h2-3,6-7H,1,4-5,8-12H2,(H,25,27)
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347n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209257
PNG
((S)-N-(1-(3-chlorophenethyl)piperidin-4-yl)-1-(5-c...)
Show SMILES CN(C1CCN(CCc2cccc(Cl)c2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H33Cl2N3O3S/c1-32(24-13-17-33(18-14-24)16-12-21-5-2-7-23(30)19-21)29(35)28-9-4-15-34(28)38(36,37)25-10-11-26-22(20-25)6-3-8-27(26)31/h2-3,5-8,10-11,19-20,24,28H,4,9,12-18H2,1H3/t28-/m0/s1
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400n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209279
PNG
((S)-N-(1-(2-(trifluoromethyl)phenethyl)piperidin-4...)
Show SMILES CN(C1CCN(CCc2ccccc2C(F)(F)F)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C30H33ClF3N3O3S/c1-35(23-14-18-36(19-15-23)17-13-21-6-2-3-8-26(21)30(32,33)34)29(38)28-10-5-16-37(28)41(39,40)24-11-12-25-22(20-24)7-4-9-27(25)31/h2-4,6-9,11-12,20,23,28H,5,10,13-19H2,1H3/t28-/m0/s1
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420n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402857
PNG
(CHEMBL2205593)
Show SMILES Fc1cccc(c1C(=O)Nc1sc2COCCc2c1C(=O)N1CC(F)(F)C1)C(F)(F)F
Show InChI InChI=1S/C19H14F6N2O3S/c20-11-3-1-2-10(19(23,24)25)14(11)15(28)26-16-13(9-4-5-30-6-12(9)31-16)17(29)27-7-18(21,22)8-27/h1-3H,4-8H2,(H,26,28)
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444n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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460 -36.2n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209262
PNG
((S)-N-(1-(2-chlorophenethyl)piperidin-4-yl)-1-(5-c...)
Show SMILES CN(C1CCN(CCc2ccccc2Cl)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H33Cl2N3O3S/c1-32(23-14-18-33(19-15-23)17-13-21-6-2-3-8-26(21)30)29(35)28-10-5-16-34(28)38(36,37)24-11-12-25-22(20-24)7-4-9-27(25)31/h2-4,6-9,11-12,20,23,28H,5,10,13-19H2,1H3/t28-/m0/s1
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460n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209265
PNG
((S)-N-(1-(3-methoxyphenethyl)piperidin-4-yl)-1-(5-...)
Show SMILES COc1cccc(CCN2CCC(CC2)N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(Cl)cccc3c2)c1
Show InChI InChI=1S/C30H36ClN3O4S/c1-32(24-14-18-33(19-15-24)17-13-22-6-3-8-25(20-22)38-2)30(35)29-10-5-16-34(29)39(36,37)26-11-12-27-23(21-26)7-4-9-28(27)31/h3-4,6-9,11-12,20-21,24,29H,5,10,13-19H2,1-2H3/t29-/m0/s1
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470n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209260
PNG
((S)-1-(5-chloronaphthalen-2-ylsulfonyl)-N-methyl-N...)
Show SMILES CN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H34ClN3O3S/c1-31(24-15-19-32(20-16-24)18-14-22-7-3-2-4-8-22)29(34)28-11-6-17-33(28)37(35,36)25-12-13-26-23(21-25)9-5-10-27(26)30/h2-5,7-10,12-13,21,24,28H,6,11,14-20H2,1H3/t28-/m0/s1
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500n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human MDC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209253
PNG
((S)-2-(2-(4-(1-(5-chloronaphthalen-2-ylsulfonyl)-N...)
Show SMILES CN(C1CCN(CCc2ccccc2C(O)=O)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C30H34ClN3O5S/c1-32(23-14-18-33(19-15-23)17-13-21-6-2-3-8-26(21)30(36)37)29(35)28-10-5-16-34(28)40(38,39)24-11-12-25-22(20-24)7-4-9-27(25)31/h2-4,6-9,11-12,20,23,28H,5,10,13-19H2,1H3,(H,36,37)/t28-/m0/s1
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530n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209268
PNG
((S)-N-methyl-1-(naphthalen-2-ylsulfonyl)-N-(1-phen...)
Show SMILES CN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H35N3O3S/c1-30(26-16-20-31(21-17-26)19-15-23-8-3-2-4-9-23)29(33)28-12-7-18-32(28)36(34,35)27-14-13-24-10-5-6-11-25(24)22-27/h2-6,8-11,13-14,22,26,28H,7,12,15-21H2,1H3/t28-/m0/s1
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590n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402859
PNG
(CHEMBL2205591)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C19H15F5N2O3S/c20-18(21)8-26(9-18)17(28)14-11-5-6-29-7-13(11)30-16(14)25-15(27)10-3-1-2-4-12(10)19(22,23)24/h1-4H,5-9H2,(H,25,27)
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594n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209255
PNG
((S)-N-methyl-1-(naphthalen-2-ylsulfonyl)-N-(1-(3-p...)
Show SMILES CN(C1CCN(CCCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O3S/c1-31(27-17-21-32(22-18-27)19-7-11-24-9-3-2-4-10-24)30(34)29-14-8-20-33(29)37(35,36)28-16-15-25-12-5-6-13-26(25)23-28/h2-6,9-10,12-13,15-16,23,27,29H,7-8,11,14,17-22H2,1H3/t29-/m0/s1
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620n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402857
PNG
(CHEMBL2205593)
Show SMILES Fc1cccc(c1C(=O)Nc1sc2COCCc2c1C(=O)N1CC(F)(F)C1)C(F)(F)F
Show InChI InChI=1S/C19H14F6N2O3S/c20-11-3-1-2-10(19(23,24)25)14(11)15(28)26-16-13(9-4-5-30-6-12(9)31-16)17(29)27-7-18(21,22)8-27/h1-3H,4-8H2,(H,26,28)
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630n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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660 -35.3n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12 |r,c:4|
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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750 -35.0n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209258
PNG
((S)-N-(1-(4-chlorophenethyl)piperidin-4-yl)-1-(5-c...)
Show SMILES CN(C1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C29H33Cl2N3O3S/c1-32(24-14-18-33(19-15-24)17-13-21-7-9-23(30)10-8-21)29(35)28-6-3-16-34(28)38(36,37)25-11-12-26-22(20-25)4-2-5-27(26)31/h2,4-5,7-12,20,24,28H,3,6,13-19H2,1H3/t28-/m0/s1
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820n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209269
PNG
((S)-1-(5-fluoronaphthalen-2-ylsulfonyl)-N-methyl-N...)
Show SMILES CN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(F)cccc2c1
Show InChI InChI=1S/C29H34FN3O3S/c1-31(24-15-19-32(20-16-24)18-14-22-7-3-2-4-8-22)29(34)28-11-6-17-33(28)37(35,36)25-12-13-26-23(21-25)9-5-10-27(26)30/h2-5,7-10,12-13,21,24,28H,6,11,14-20H2,1H3/t28-/m0/s1
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850n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402860
PNG
(CHEMBL2205588)
Show SMILES COC1CN(C1)C(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C20H19F3N2O4S/c1-28-11-8-25(9-11)19(27)16-13-6-7-29-10-15(13)30-18(16)24-17(26)12-4-2-3-5-14(12)20(21,22)23/h2-5,11H,6-10H2,1H3,(H,24,26)
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899n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402861
PNG
(CHEMBL2205584)
Show SMILES COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C19H18F4N2O4S/c1-28-8-6-24-16(26)14-10-5-7-29-9-13(10)30-18(14)25-17(27)15-11(19(21,22)23)3-2-4-12(15)20/h2-4H,5-9H2,1H3,(H,24,26)(H,25,27)
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904n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50402862
PNG
(CHEMBL2205620)
Show SMILES COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C19H19F3N2O4S/c1-27-9-7-23-17(26)15-12-6-8-28-10-14(12)29-18(15)24-16(25)11-4-2-3-5-13(11)19(20,21)22/h2-5H,6-10H2,1H3,(H,23,26)(H,24,25)
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999n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50100134
PNG
(2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...)
Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C
Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
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PubMed
1.00E+3 -34.2n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209263
PNG
((S)-N-(1-benzylpiperidin-4-yl)-N-methyl-1-(naphtha...)
Show SMILES CN(C1CCN(Cc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H33N3O3S/c1-29(25-15-18-30(19-16-25)21-22-8-3-2-4-9-22)28(32)27-12-7-17-31(27)35(33,34)26-14-13-23-10-5-6-11-24(23)20-26/h2-6,8-11,13-14,20,25,27H,7,12,15-19,21H2,1H3/t27-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402864
PNG
(CHEMBL2205615)
Show SMILES FC(F)(F)c1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H21F3N2O3S/c22-21(23,24)15-7-3-2-6-13(15)18(27)25-19-17(14-8-11-29-12-16(14)30-19)20(28)26-9-4-1-5-10-26/h2-3,6-7H,1,4-5,8-12H2,(H,25,27)
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1.61E+3n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402861
PNG
(CHEMBL2205584)
Show SMILES COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C19H18F4N2O4S/c1-28-8-6-24-16(26)14-10-5-7-29-9-13(10)30-18(14)25-17(27)15-11(19(21,22)23)3-2-4-12(15)20/h2-4H,5-9H2,1H3,(H,24,26)(H,25,27)
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1.70E+3n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402863
PNG
(CHEMBL2205616)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)Nc1sc2COCCc2c1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H21F3N2O4S/c22-21(23,24)30-15-7-3-2-6-13(15)18(27)25-19-17(14-8-11-29-12-16(14)31-19)20(28)26-9-4-1-5-10-26/h2-3,6-7H,1,4-5,8-12H2,(H,25,27)
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2.13E+3n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402862
PNG
(CHEMBL2205620)
Show SMILES COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C19H19F3N2O4S/c1-27-9-7-23-17(26)15-12-6-8-28-10-14(12)29-18(15)24-16(25)11-4-2-3-5-13(11)19(20,21)22/h2-5H,6-10H2,1H3,(H,23,26)(H,24,25)
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2.54E+3n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209281
PNG
((S)-1-(5-chloronaphthalen-2-ylsulfonyl)-N-ethyl-N-...)
Show SMILES CCN(C1CCN(CCc2ccccc2)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1
Show InChI InChI=1S/C30H36ClN3O3S/c1-2-33(25-16-20-32(21-17-25)19-15-23-8-4-3-5-9-23)30(35)29-12-7-18-34(29)38(36,37)26-13-14-27-24(22-26)10-6-11-28(27)31/h3-6,8-11,13-14,22,25,29H,2,7,12,15-21H2,1H3/t29-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50402860
PNG
(CHEMBL2205588)
Show SMILES COC1CN(C1)C(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2COCCc12
Show InChI InChI=1S/C20H19F3N2O4S/c1-28-11-8-25(9-11)19(27)16-13-6-7-29-10-15(13)30-18(16)24-17(26)12-4-2-3-5-14(12)20(21,22)23/h2-5,11H,6-10H2,1H3,(H,24,26)
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3.11E+3n/an/an/an/an/an/an/an/a



Nycomed Pharma Pvt. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from rat CB2 receptor after 60 mins by microscintillation counting analysis


Bioorg Med Chem Lett 22: 7314-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.087
BindingDB Entry DOI: 10.7270/Q2QR4Z9V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50209270
PNG
((S)-N-(1-benzylpiperidin-4-yl)-1-(naphthalen-2-yls...)
Show SMILES O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H31N3O3S/c31-27(28-24-14-17-29(18-15-24)20-21-7-2-1-3-8-21)26-11-6-16-30(26)34(32,33)25-13-12-22-9-4-5-10-23(22)19-25/h1-5,7-10,12-13,19,24,26H,6,11,14-18,20H2,(H,28,31)/t26-/m0/s1
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4.60E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells coexpressing Galpha16 by FLIPR assay


Bioorg Med Chem Lett 17: 3141-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.030
BindingDB Entry DOI: 10.7270/Q2TD9X2P
More data for this
Ligand-Target Pair
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