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Compile Data Set for Download or QSAR

Found 1821 hits with Last Name = 'yi' 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
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203905
PNG
(4-(4-benzoylamino-naphthalene-1-sulfonylamino)-pip...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H27N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h3-13,19,27H,2,14-17H2,1H3,(H,26,29)
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 0.170n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203831
PNG
(CHEMBL374939 | N-(4-{[(1-butyrylpiperidin-4-yl)ami...)
Show SMILES CCCC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C27H31N3O4S/c1-3-8-26(31)30-17-15-20(16-18-30)29-35(33,34)25-14-13-24(22-11-6-7-12-23(22)25)28-27(32)21-10-5-4-9-19(21)2/h4-7,9-14,20,29H,3,8,15-18H2,1-2H3,(H,28,32)
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 0.300n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 0.650n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114424
BindingDB Entry DOI: 10.7270/Q2VX0MHV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203834
PNG
(2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]p...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C28H32N4O4S/c1-19-7-2-3-8-21(19)27(33)30-24-12-13-26(23-10-5-4-9-22(23)24)37(35,36)31-20-14-17-32(18-15-20)28(34)25-11-6-16-29-25/h2-5,7-10,12-13,20,25,29,31H,6,11,14-18H2,1H3,(H,30,33)/t25-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203834
PNG
(2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]p...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C28H32N4O4S/c1-19-7-2-3-8-21(19)27(33)30-24-12-13-26(23-10-5-4-9-22(23)24)37(35,36)31-20-14-17-32(18-15-20)28(34)25-11-6-16-29-25/h2-5,7-10,12-13,20,25,29,31H,6,11,14-18H2,1H3,(H,30,33)/t25-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203832
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CNC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C25H28N4O4S/c1-17-7-3-4-8-19(17)24(30)27-22-11-12-23(21-10-6-5-9-20(21)22)34(32,33)28-18-13-15-29(16-14-18)25(31)26-2/h3-12,18,28H,13-16H2,1-2H3,(H,26,31)(H,27,30)
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 0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244036
PNG
(Beta-CCT | CHEMBL509197 | tert-butyl 9H-pyrido[3,4...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
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 0.720n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329657
PNG
(6-Ethynl-9H-beta-carboline-3-carboxylic acid t-but...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C
Show InChI InChI=1S/C18H16N2O2/c1-5-11-6-7-14-12(8-11)13-9-15(19-10-16(13)20-14)17(21)22-18(2,3)4/h1,6-10,20H,2-4H3
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 0.972n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203919
PNG
(2-methyl-N-[4-({[1-(pyrrolidin-1-ylcarbonyl)piperi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCCC1
Show InChI InChI=1S/C28H32N4O4S/c1-20-8-2-3-9-22(20)27(33)29-25-12-13-26(24-11-5-4-10-23(24)25)37(35,36)30-21-14-18-32(19-15-21)28(34)31-16-6-7-17-31/h2-5,8-13,21,30H,6-7,14-19H2,1H3,(H,29,33)
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 1.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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 1.20n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203914
PNG
(CHEMBL375854 | N-[4-({[1-(azetidin-3-ylcarbonyl)pi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)C1CNC1
Show InChI InChI=1S/C27H30N4O4S/c1-18-6-2-3-7-21(18)26(32)29-24-10-11-25(23-9-5-4-8-22(23)24)36(34,35)30-20-12-14-31(15-13-20)27(33)19-16-28-17-19/h2-11,19-20,28,30H,12-17H2,1H3,(H,29,32)
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 1.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203871
PNG
(4-({[4-(benzoylamino)-1-naphthyl]sulfonyl}amino)-N...)
Show SMILES CN(C)C(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H30N4O4S/c1-18-8-4-5-9-20(18)25(31)27-23-12-13-24(22-11-7-6-10-21(22)23)35(33,34)28-19-14-16-30(17-15-19)26(32)29(2)3/h4-13,19,28H,14-17H2,1-3H3,(H,27,31)
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 1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203881
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-25(30)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
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 1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203920
PNG
(CHEMBL221867 | N-{4-[1-(4-amino-butyryl)-piperidin...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CCCN
Show InChI InChI=1S/C27H32N4O4S/c1-19-7-2-3-8-21(19)27(33)29-24-12-13-25(23-10-5-4-9-22(23)24)36(34,35)30-20-14-17-31(18-15-20)26(32)11-6-16-28/h2-5,7-10,12-13,20,30H,6,11,14-18,28H2,1H3,(H,29,33)
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 1.60n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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 1.62n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329635
PNG
(CHEMBL1270443 | tert-butyl 6-phenyl-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccccc1
Show InChI InChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)19-12-17-16-11-15(14-7-5-4-6-8-14)9-10-18(16)24-20(17)13-23-19/h4-13,24H,1-3H3
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 2.02n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203859
PNG
(4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfony...)
Show SMILES CCNC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H30N4O4S/c1-3-27-26(32)30-16-14-19(15-17-30)29-35(33,34)24-13-12-23(21-10-6-7-11-22(21)24)28-25(31)20-9-5-4-8-18(20)2/h4-13,19,29H,3,14-17H2,1-2H3,(H,27,32)(H,28,31)
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 2.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203857
PNG
(CHEMBL218037 | ethyl 4-({[5-(benzoylamino)-1-napht...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1cccc2c(NC(=O)c3ccccc3)cccc12
Show InChI InChI=1S/C25H27N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-7-10-20-21(23)11-6-12-22(20)26-24(29)18-8-4-3-5-9-18/h3-13,19,27H,2,14-17H2,1H3,(H,26,29)
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 2.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329631
PNG
(CHEMBL1270248 | tert-butyl 6-(furan-2-yl)-9H-pyrid...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccco1
Show InChI InChI=1S/C20H18N2O3/c1-20(2,3)25-19(23)16-10-14-13-9-12(18-5-4-8-24-18)6-7-15(13)22-17(14)11-21-16/h4-11,22H,1-3H3
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 2.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203900
PNG
(2-methyl-N-[4-(1-propionyl-piperidin-4-ylsulfamoyl...)
Show SMILES CCC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O4S/c1-3-25(30)29-16-14-19(15-17-29)28-34(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-26(31)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,31)
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 2.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329638
PNG
(CHEMBL1270539 | tert-butyl 6-tert-butyl-9H-pyrido[...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C(C)(C)C
Show InChI InChI=1S/C20H24N2O2/c1-19(2,3)12-7-8-15-13(9-12)14-10-16(21-11-17(14)22-15)18(23)24-20(4,5)6/h7-11,22H,1-6H3
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 2.78n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329642
PNG
(2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carb...)
Show SMILES FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)7-21-13(20)11-5-9-8-3-1-2-4-10(8)19-12(9)6-18-11/h1-6,19H,7H2
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 3n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 3.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114424
BindingDB Entry DOI: 10.7270/Q2VX0MHV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203853
PNG
(CHEMBL221130 | N-{4-[1-(azetidine-1-carbonyl)-pipe...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCC1
Show InChI InChI=1S/C27H30N4O4S/c1-19-7-2-3-8-21(19)26(32)28-24-11-12-25(23-10-5-4-9-22(23)24)36(34,35)29-20-13-17-31(18-14-20)27(33)30-15-6-16-30/h2-5,7-12,20,29H,6,13-18H2,1H3,(H,28,32)
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 3.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329635
PNG
(CHEMBL1270443 | tert-butyl 6-phenyl-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccccc1
Show InChI InChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)19-12-17-16-11-15(14-7-5-4-6-8-14)9-10-18(16)24-20(17)13-23-19/h4-13,24H,1-3H3
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 3.63n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329637
PNG
(1-(6-fluoro-9H-pyrido[3,4-b]indol-3-yl)butan-1-one...)
Show SMILES CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C15H13FN2O/c1-2-3-15(19)13-7-11-10-6-9(16)4-5-12(10)18-14(11)8-17-13/h4-8,18H,2-3H2,1H3
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 3.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329643
PNG
(1,1,1,3,3,3-hexafluoropropan-2-yl 9H-pyrido[3,4-b]...)
Show SMILES FC(F)(F)C(OC(=O)c1cc2c(cn1)[nH]c1ccccc21)C(F)(F)F
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)13(15(19,20)21)25-12(24)10-5-8-7-3-1-2-4-9(7)23-11(8)6-22-10/h1-6,13,23H
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 3.99n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203849
PNG
(CHEMBL221904 | N-{4-[1-(2-amino-acetyl)-piperidin-...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CN
Show InChI InChI=1S/C25H28N4O4S/c1-17-6-2-3-7-19(17)25(31)27-22-10-11-23(21-9-5-4-8-20(21)22)34(32,33)28-18-12-14-29(15-13-18)24(30)16-26/h2-11,18,28H,12-16,26H2,1H3,(H,27,31)
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 4.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203850
PNG
(2-methyl-N-{4-[1-(piperidine-1-carbonyl)-piperidin...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C29H34N4O4S/c1-21-9-3-4-10-23(21)28(34)30-26-13-14-27(25-12-6-5-11-24(25)26)38(36,37)31-22-15-19-33(20-16-22)29(35)32-17-7-2-8-18-32/h3-6,9-14,22,31H,2,7-8,15-20H2,1H3,(H,30,34)
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 4.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203882
PNG
(2-methyl-N-{4-[1-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CN1CCN(CC1)C(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C29H35N5O4S/c1-21-7-3-4-8-23(21)28(35)30-26-11-12-27(25-10-6-5-9-24(25)26)39(37,38)31-22-13-15-33(16-14-22)29(36)34-19-17-32(2)18-20-34/h3-12,22,31H,13-20H2,1-2H3,(H,30,35)
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 4.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203837
PNG
(CHEMBL218503 | N-(4-cyclohexylsulfamoyl-naphthalen...)
Show SMILES O=C(Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCCCC1)c1ccccc1
Show InChI InChI=1S/C23H24N2O3S/c26-23(17-9-3-1-4-10-17)24-21-15-16-22(20-14-8-7-13-19(20)21)29(27,28)25-18-11-5-2-6-12-18/h1,3-4,7-10,13-16,18,25H,2,5-6,11-12H2,(H,24,26)
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 4.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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 4.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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 4.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329627
PNG
(2,2,2-trifluoroethyl 6-ethynyl-9H-pyrido[3,4-b]ind...)
Show SMILES FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C
Show InChI InChI=1S/C16H9F3N2O2/c1-2-9-3-4-12-10(5-9)11-6-13(20-7-14(11)21-12)15(22)23-8-16(17,18)19/h1,3-7,21H,8H2
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 4.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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 4.54n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 4.60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114424
BindingDB Entry DOI: 10.7270/Q2VX0MHV
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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 4.61n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha5beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329629
PNG
(CHEMBL1269786 | ethyl 6-iodo-9H-pyrido[3,4-b]indol...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc21
Show InChI InChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3
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 4.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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 4.90n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203866
PNG
(4-(4-o-tolylcarbamoyl-naphthalene-1-sulfonylamino)...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)c2ccccc12
Show InChI InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-22(20-9-5-6-10-21(20)24)25(30)27-23-11-7-4-8-18(23)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
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 5.21n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244037
PNG
(3-propoxy-9H-pyrido[3,4-b]indole | CHEMBL499814)
Show SMILES CCCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3
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 5.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203878
PNG
(CHEMBL218036 | N-{4-[1-(2-hydroxy-acetyl)-piperidi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)CO
Show InChI InChI=1S/C25H27N3O5S/c1-17-6-2-3-7-19(17)25(31)26-22-10-11-23(21-9-5-4-8-20(21)22)34(32,33)27-18-12-14-28(15-13-18)24(30)16-29/h2-11,18,27,29H,12-16H2,1H3,(H,26,31)
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 5.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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 5.58n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha3beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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 5.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha3beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203875
PNG
(2-methyl-N-[4-({[1-(morpholin-4-ylcarbonyl)piperid...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H32N4O5S/c1-20-6-2-3-7-22(20)27(33)29-25-10-11-26(24-9-5-4-8-23(24)25)38(35,36)30-21-12-14-31(15-13-21)28(34)32-16-18-37-19-17-32/h2-11,21,30H,12-19H2,1H3,(H,29,33)
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 6.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50244034
PNG
(3-ethoxy-9H-pyrido[3,4-b]indole | CHEMBL498936)
Show SMILES CCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3
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 6.43n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203910
PNG
(CHEMBL221977 | N-(4-{[(1-acetylpiperidin-4-yl)amin...)
Show SMILES CC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
Show InChI InChI=1S/C25H27N3O4S/c1-17-7-3-4-8-20(17)25(30)26-23-11-12-24(22-10-6-5-9-21(22)23)33(31,32)27-19-13-15-28(16-14-19)18(2)29/h3-12,19,27H,13-16H2,1-2H3,(H,26,30)
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 6.70n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329660
PNG
(6-Trimethylsilanylethynyl-9H-beta-carboline-3-carb...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C21H24N2O2Si/c1-21(2,3)25-20(24)18-12-16-15-11-14(9-10-26(4,5)6)7-8-17(15)23-19(16)13-22-18/h7-8,11-13,23H,1-6H3
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 6.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))		BDBM50203925
PNG
(CHEMBL374979 | N-[4-(1-cyclopropanecarbonyl-piperi...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(c2ccccc12)S(=O)(=O)NC1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C27H29N3O4S/c1-18-6-2-3-7-21(18)26(31)28-24-12-13-25(23-9-5-4-8-22(23)24)35(33,34)29-20-14-16-30(17-15-20)27(32)19-10-11-19/h2-9,12-13,19-20,29H,10-11,14-17H2,1H3,(H,28,31)
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 7.20n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay

J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))		BDBM50329638
PNG
(CHEMBL1270539 | tert-butyl 6-tert-butyl-9H-pyrido[...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C(C)(C)C
Show InChI InChI=1S/C20H24N2O2/c1-19(2,3)12-7-8-15-13(9-12)14-10-16(21-11-17(14)22-15)18(23)24-20(4,5)6/h7-11,22H,1-6H3
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 7.49n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha5beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting

Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
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