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Compile Data Set for Download or QSAR

Found 659 hits with Last Name = 'eshleman' and Initial = 'aj'   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568920
PNG
(CHEMBL4846823)
Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 0.740n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568920
PNG
(CHEMBL4846823)
Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 0.741n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50362863
PNG
(CHEMBL1940418)
Show SMILES Fc1ccc(CCCCN2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C19H24FN3/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16H2
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50237599
PNG
(CHEMBL4066427)
Show SMILES [H][C@@]12CCC(C[C@@H]([C@@H]1C(=O)OC)c1ccc([125I])cc1)N2C |r|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14-,15+/m1/s1/i17-2
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 1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236785
PNG
(CHEMBL4090355)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1 |r|
Show InChI InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NCC)cc(nc12)C#Cc1ccc(Cl)s1)C(=O)NC |r|
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568924
PNG
(CHEMBL4862180)
Show SMILES Clc1ccc2C(=O)C(CCCN3CCN(CC3)c3ccccn3)Cc2c1
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 2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568924
PNG
(CHEMBL4862180)
Show SMILES Clc1ccc2C(=O)C(CCCN3CCN(CC3)c3ccccn3)Cc2c1
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 2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568921
PNG
(CHEMBL4871868)
Show SMILES CC1(CCCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568921
PNG
(CHEMBL4871868)
Show SMILES CC1(CCCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 3.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50362863
PNG
(CHEMBL1940418)
Show SMILES Fc1ccc(CCCCN2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C19H24FN3/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16H2
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 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568911
PNG
(CHEMBL4857597)
Show SMILES O=C1CCc2cc(CCCCN3CCN(CC3)c3ccccn3)ccc2N1
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 4.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568919
PNG
(CHEMBL4857665)
Show SMILES Clc1ccc2C(=O)C(CCCCN3CCN(CC3)c3ccccn3)Cc2c1
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 4.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568919
PNG
(CHEMBL4857665)
Show SMILES Clc1ccc2C(=O)C(CCCCN3CCN(CC3)c3ccccn3)Cc2c1
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 4.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568911
PNG
(CHEMBL4857597)
Show SMILES O=C1CCc2cc(CCCCN3CCN(CC3)c3ccccn3)ccc2N1
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 4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50568910
PNG
(CHEMBL4845947)
Show SMILES O=C(CCCN1CCN(CC1)c1ccccn1)c1ccc2NC(=O)CCc2c1
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 4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50568910
PNG
(CHEMBL4845947)
Show SMILES O=C(CCCN1CCN(CC1)c1ccccn1)c1ccc2NC(=O)CCc2c1
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 4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568917
PNG
(CHEMBL4876297)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)C(=O)c2c1
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 5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568917
PNG
(CHEMBL4876297)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)C(=O)c2c1
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 5.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568914
PNG
(CHEMBL4874069)
Show SMILES O=C(CCCN1CCN(CC1)c1ccccn1)c1ccc2CCCc2c1
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 5.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568914
PNG
(CHEMBL4874069)
Show SMILES O=C(CCCN1CCN(CC1)c1ccccn1)c1ccc2CCCc2c1
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 5.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method

J Med Chem 61: 9121-9131 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00542
BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236804
PNG
(CHEMBL4066973)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OC |r|
Show InChI InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10-,14-,15+,16+,20+/m1/s1
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 5.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 5.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236774
PNG
(CHEMBL4105127)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCCC |r|
Show InChI InChI=1S/C22H22ClN5O4S/c1-3-8-32-21(31)22-9-12(22)16(17(29)18(22)30)28-10-25-15-19(24-2)26-14(27-20(15)28)7-5-11-4-6-13(23)33-11/h4,6,10,12,16-18,29-30H,3,8-9H2,1-2H3,(H,24,26,27)/t12-,16-,17+,18+,22+/m1/s1
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 5.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RANTES binding to CCR5 receptor.

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568916
PNG
(CHEMBL4866058)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)Cc2c1
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 6.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568916
PNG
(CHEMBL4866058)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)Cc2c1
PDB

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 6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236779
PNG
(CHEMBL4086593)
Show SMILES CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1 |r|
Show InChI InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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 6.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50036733
PNG
(1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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 6.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236714
PNG
(CHEMBL4097426)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1)C(=O)OCC |r|
Show InChI InChI=1S/C21H20BrN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1
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 6.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50459619
PNG
(CHEMBL4206824)
Show SMILES COc1cc2CCN3CC(CC(C)C)C(O)CC3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
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 6.70n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes

J Med Chem 61: 9121-9131 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00542
BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50036733
PNG
(1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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 6.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236765
PNG
(CHEMBL4089071)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H22ClN5O4S/c1-28-23-19-24(31-18(30-23)10-8-15-7-9-17(27)37-15)32(13-29-19)20-16-11-26(16,22(34)21(20)33)25(35)36-12-14-5-3-2-4-6-14/h2-7,9,13,16,20-22,33-34H,11-12H2,1H3,(H,28,30,31)/t16-,20-,21+,22+,26+/m1/s1
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 7.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50036733
PNG
(1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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 7.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50568915
PNG
(CHEMBL4866053)
Show SMILES OC1C(CCN2CCN(CC2)c2ccccn2)Cc2cc(F)ccc12
PDB

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 7.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568915
PNG
(CHEMBL4866053)
Show SMILES OC1C(CCN2CCN(CC2)c2ccccn2)Cc2cc(F)ccc12
PDB

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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50036733
PNG
(1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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 8.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50568920
PNG
(CHEMBL4846823)
Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 8.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50568920
PNG
(CHEMBL4846823)
Show SMILES CC1(CCCN2CCN(CC2)c2ccccn2)Cc2cc(Cl)ccc2C1=O
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 8.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236762
PNG
(CHEMBL4071830)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1)C(=O)OC |r|
Show InChI InChI=1S/C20H18BrN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10-,14-,15+,16+,20+/m1/s1
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 8.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 8.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1)C(=O)NC |r|
Show InChI InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1
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 9.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 9.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50568917
PNG
(CHEMBL4876297)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)C(=O)c2c1
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50568917
PNG
(CHEMBL4876297)
Show SMILES Clc1ccc2CC(CCN3CCN(CC3)c3ccccn3)C(=O)c2c1
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50568923
PNG
(CHEMBL4871850)
Show SMILES Fc1ccc2C(=O)C(CCN3CCN(CC3)c3ccccn3)Cc2c1
PDB

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 11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113243
BindingDB Entry DOI: 10.7270/Q29C726C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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 11n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes

J Med Chem 61: 9121-9131 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00542
BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50237599
PNG
(CHEMBL4066427)
Show SMILES [H][C@@]12CCC(C[C@@H]([C@@H]1C(=O)OC)c1ccc([125I])cc1)N2C |r|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14-,15+/m1/s1/i17-2
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated ...

J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
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