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Compile Data Set for Download or QSAR

Found 2857 hits with Last Name = 'jin' and Initial = 'h'   
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
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50214974
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 0.00483n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50214981
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 0.0102n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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 0.0480n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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 0.0497n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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 0.0541n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARalpha LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50304633
PNG
(9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 0.380n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50304635
PNG
(9-(5'-Ethylaminocarbonyl-4-thio-beta-D-ribofuranos...)
Show SMILES CCNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C19H21IN6O3S/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
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 0.420n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 0.430n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50214980
PNG
((2R,3R,4S)-2-(2-chloro-6-(2-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc12
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-4-2-1-3-8(9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 0.620n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50437713
PNG
(CHEMBL2409366)
Show SMILES CNc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1Cc2ccccc2C[C@@H]1O |r|
Show InChI InChI=1S/C23H28N2O2/c1-24-20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m0/s1
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 0.780n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108979
PNG
(CHEMBL3597316)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(OCCOCCF)cc1 |r|
Show InChI InChI=1S/C26H32FNO4/c27-11-14-31-15-16-32-23-7-5-19(6-8-23)26(30)20-9-12-28(13-10-20)24-17-21-3-1-2-4-22(21)18-25(24)29/h1-8,20,24-25,29H,9-18H2/t24-,25-/m1/s1
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 0.870n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50437722
PNG
(CHEMBL2409373)
Show SMILES CN(C)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C24H30N2O2/c1-25(2)21-9-7-17(8-10-21)24(28)18-11-13-26(14-12-18)22-15-19-5-3-4-6-20(19)16-23(22)27/h3-10,18,22-23,27H,11-16H2,1-2H3/t22-,23-/m1/s1
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 0.930n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108980
PNG
(CHEMBL3597317)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(OCCOCCOCCF)cc1 |r|
Show InChI InChI=1S/C28H36FNO5/c29-11-14-33-15-16-34-17-18-35-25-7-5-21(6-8-25)28(32)22-9-12-30(13-10-22)26-19-23-3-1-2-4-24(23)20-27(26)31/h1-8,22,26-27,31H,9-20H2/t26-,27-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50304633
PNG
(9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50252757
PNG
((2R,3R,4S)-2-(6-(3-Iodobenzylamino)-9H-purin-9-yl)...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C16H16IN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108983
PNG
(CHEMBL3597320)
Show SMILES O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H27F2NO3/c25-10-13-30-23-3-1-2-18-14-22(28)21(15-20(18)23)27-11-8-17(9-12-27)24(29)16-4-6-19(26)7-5-16/h1-7,17,21-22,28H,8-15H2/t21-,22-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108978
PNG
(CHEMBL3597315)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(OCCF)cc1 |r|
Show InChI InChI=1S/C24H28FNO3/c25-11-14-29-21-7-5-17(6-8-21)24(28)18-9-12-26(13-10-18)22-15-19-3-1-2-4-20(19)16-23(22)27/h1-8,18,22-23,27H,9-16H2/t22-,23-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50214981
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50292911
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-aminobenzoyl)piperid...)
Show SMILES Nc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C22H26N2O2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14,23H2/t20-,21-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50304639
PNG
(9-(5'-Cyclopropylmethylaminocarbonyl-4'-thio-beta-...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NCC1CC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50304639
PNG
(9-(5'-Cyclopropylmethylaminocarbonyl-4'-thio-beta-...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NCC1CC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM413601
PNG
(US10421722, Compound 9b)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(SCCCF)cc1 |r|
Show InChI InChI=1S/C25H30FNO2S/c26-12-3-15-30-22-8-6-18(7-9-22)25(29)19-10-13-27(14-11-19)23-16-20-4-1-2-5-21(20)17-24(23)28/h1-2,4-9,19,23-24,28H,3,10-17H2/t23-,24-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50304639
PNG
(9-(5'-Cyclopropylmethylaminocarbonyl-4'-thio-beta-...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NCC1CC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-13-3-1-2-12(6-13)8-23-18-14-19(26-9-25-18)28(10-27-14)21-16(30)15(29)17(32-21)20(31)24-7-11-4-5-11/h1-3,6,9-11,15-17,21,29-30H,4-5,7-8H2,(H,24,31)(H,23,25,26)/t15-,16+,17-,21+/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM413600
PNG
(US10421722, Compound 9a)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(SCCF)cc1 |r|
Show InChI InChI=1S/C24H28FNO2S/c25-11-14-29-21-7-5-17(6-8-21)24(28)18-9-12-26(13-10-18)22-15-19-3-1-2-4-20(19)16-23(22)27/h1-8,18,22-23,27H,9-16H2/t22-,23-/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM413594
PNG
(US10421722, Compound 3)
Show SMILES CSc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C23H27NO2S/c1-27-20-8-6-16(7-9-20)23(26)17-10-12-24(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)25/h2-9,17,21-22,25H,10-15H2,1H3/t21-,22-/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50304633
PNG
(9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50292907
PNG
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108986
PNG
(CHEMBL3597324)
Show SMILES O[C@@H]1Cc2cccc(C(=O)c3ccc(F)cc3)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C28H28FNO2/c29-23-11-9-21(10-12-23)28(32)24-8-4-7-22-17-27(31)26(18-25(22)24)30-15-13-20(14-16-30)19-5-2-1-3-6-19/h1-12,20,26-27,31H,13-18H2/t26-,27-/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50304637
PNG
(9-(5'-Cyclopropylaminocarbonyl-4'-thio-beta-D-ribo...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C20H21IN6O3S/c21-11-3-1-2-10(6-11)7-22-17-13-18(24-8-23-17)27(9-25-13)20-15(29)14(28)16(31-20)19(30)26-12-4-5-12/h1-3,6,8-9,12,14-16,20,28-29H,4-5,7H2,(H,26,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
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 3n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50437721
PNG
(CHEMBL2409374)
Show SMILES CNc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C23H28N2O2/c1-24-20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m1/s1
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 3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50304637
PNG
(9-(5'-Cyclopropylaminocarbonyl-4'-thio-beta-D-ribo...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C20H21IN6O3S/c21-11-3-1-2-10(6-11)7-22-17-13-18(24-8-23-17)27(9-25-13)20-15(29)14(28)16(31-20)19(30)26-12-4-5-12/h1-3,6,8-9,12,14-16,20,28-29H,4-5,7H2,(H,26,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
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 3n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50304635
PNG
(9-(5'-Ethylaminocarbonyl-4-thio-beta-D-ribofuranos...)
Show SMILES CCNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C19H21IN6O3S/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50214974
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50214974
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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 4.20n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50292909
PNG
((+/-)-trans-2-Hydroxy-3-(4-benzoylpiperidino)tetra...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-21-15-19-9-5-4-8-18(19)14-20(21)23-12-10-17(11-13-23)22(25)16-6-2-1-3-7-16/h1-9,17,20-21,24H,10-15H2/t20-,21-/m1/s1
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 4.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 4.60n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50108981
PNG
(CHEMBL3597318)
Show SMILES O[C@@H]1Cc2cccc(O)c2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H24FNO3/c23-17-6-4-14(5-7-17)22(27)15-8-10-24(11-9-15)19-13-18-16(12-21(19)26)2-1-3-20(18)25/h1-7,15,19,21,25-26H,8-13H2/t19-,21-/m1/s1
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 4.60n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis

Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM50314878
PNG
(CHEMBL1089205 | CHEMBL1204036)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C20H23NO2S/c22-18-13-16-5-2-1-4-15(16)12-17(18)21-9-7-14(8-10-21)20(23)19-6-3-11-24-19/h1-6,11,14,17-18,22H,7-10,12-13H2/t17-,18-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs

J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM70577
PNG
(US10421722, Compound 2)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C80H108N22O23S2/c1-41(92-70(116)50(81)40-126)68(114)96-52(14-9-28-86-80(84)85)71(117)89-36-63(107)88-37-64(108)95-56(30-43-10-5-4-6-11-43)76(122)99-57(31-44-15-19-47(103)20-16-44)75(121)93-42(2)69(115)97-55(27-29-127-3)74(120)102-60(34-66(110)111)79(125)100-58(32-45-17-21-48(104)22-18-45)77(123)101-59(33-46-35-87-51-13-8-7-12-49(46)51)78(124)98-54(24-26-62(83)106)73(119)90-38-65(109)94-53(23-25-61(82)105)72(118)91-39-67(112)113/h4-8,10-13,15-22,35,41-42,50,52-60,87,103-104,126H,9,14,23-34,36-40,81H2,1-3H3,(H2,82,105)(H2,83,106)(H,88,107)(H,89,117)(H,90,119)(H,91,118)(H,92,116)(H,93,121)(H,94,109)(H,95,108)(H,96,114)(H,97,115)(H,98,124)(H,99,122)(H,100,125)(H,101,123)(H,102,120)(H,110,111)(H,112,113)(H4,84,85,86)/t41-,42-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50304635
PNG
(9-(5'-Ethylaminocarbonyl-4-thio-beta-D-ribofuranos...)
Show SMILES CCNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C19H21IN6O3S/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes after 60 mins by gamma counting method

J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM413597
PNG
(US10421722, Compound 6a)
Show SMILES CNS(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C23H28N2O4S/c1-24-30(28,29)20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m1/s1
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 6.30n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50015639
PNG
(CHEMBL3260567 | USRE47141, Example 2)
Show SMILES Cc1cccc(n1)-c1[nH]c(CNc2ccccc2F)nc1-c1ccc2ncnn2c1
Show InChI InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
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 6.30n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Competitive inhibition of ALK5 (unknown origin) assessed as enzyme/ATP complex by Michaelis-Menten plot analysis in presence of ATP

J Med Chem 57: 4213-38 (2014)


Article DOI: 10.1021/jm500115w
BindingDB Entry DOI: 10.7270/Q2DV1MFM
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))		BDBM413596
PNG
(US10421722, Compound 4)
Show SMILES CS(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C23H27NO3S/c1-28(27)20-8-6-16(7-9-20)23(26)17-10-12-24(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)25/h2-9,17,21-22,25H,10-15H2,1H3/t21-,22-,28?/m1/s1
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 6.5n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...

US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
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