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Compile Data Set for Download or QSAR

Found 363 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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50237599
PNG
(CHEMBL4066427)
Show SMILES COC(=O)[C@@H]1[C@H]2CCC(C[C@@H]1c1ccc([125I])cc1)N2C
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
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 CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
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
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
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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236804
PNG
(CHEMBL4066973)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Cl)s1
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236774
PNG
(CHEMBL4105127)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
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
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
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236714
PNG
(CHEMBL4097426)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1
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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236765
PNG
(CHEMBL4089071)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCc1ccccc1)C#Cc1ccc(Cl)s1
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236762
PNG
(CHEMBL4071830)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Br)s1
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50237600
PNG
(CHEMBL4071867)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
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
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)


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 COC(=O)[C@@H]1[C@H]2CCC(C[C@@H]1c1ccc([125I])cc1)N2C
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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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
Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)

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))		BDBM50236726
PNG
(CHEMBL4092411)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H16ClN5O5S/c1-20-15-11-16(23-10(22-15)6-4-8-3-5-9(19)30-8)24(7-21-11)17-13(26)12(25)14(29-17)18(27)28-2/h3,5,7,12-14,17,25-26H,1-2H3,(H,20,22,23)/t12-,13+,14-,17+/m0/s1
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 12n/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))		BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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 12n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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 14n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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))		BDBM50236796
PNG
(CHEMBL4093756)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H20ClN5O4S/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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 15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs

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
Adenosine receptor A3


(Mus musculus)		BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
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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 16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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))		BDBM50236818
PNG
(CHEMBL4068757)
Show SMILES CCCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C23H24ClN5O4S/c1-3-4-9-33-22(32)23-10-13(23)17(18(30)19(23)31)29-11-26-16-20(25-2)27-15(28-21(16)29)8-6-12-5-7-14(24)34-12/h5,7,11,13,17-19,30-31H,3-4,9-10H2,1-2H3,(H,25,27,28)/t13-,17-,18+,19+,23+/m1/s1
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 18n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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))		BDBM50236815
PNG
(CHEMBL4081194)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCCC(C)C)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C24H26ClN5O4S/c1-12(2)8-9-34-23(33)24-10-14(24)18(19(31)20(24)32)30-11-27-17-21(26-3)28-16(29-22(17)30)7-5-13-4-6-15(25)35-13/h4,6,11-12,14,18-20,31-32H,8-10H2,1-3H3,(H,26,28,29)/t14-,18-,19+,20+,24+/m1/s1
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 24n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibit of purified bovine Farnesyl protein transferase.

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
Adenosine receptor A3


(Mus musculus)		BDBM50236726
PNG
(CHEMBL4092411)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C18H16ClN5O5S/c1-20-15-11-16(23-10(22-15)6-4-8-3-5-9(19)30-8)24(7-21-11)17-13(26)12(25)14(29-17)18(27)28-2/h3,5,7,12-14,17,25-26H,1-2H3,(H,20,22,23)/t12-,13+,14-,17+/m0/s1
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 34n/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 mouse 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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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 35n/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]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...

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))		BDBM50459626
PNG
(CHEMBL4214975)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1
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 37n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236764
PNG
(CHEMBL4072303)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OC(C)C)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O4S/c1-10(2)32-21(31)22-8-12(22)16(17(29)18(22)30)28-9-25-15-19(24-3)26-14(27-20(15)28)7-5-11-4-6-13(23)33-11/h4,6,9-10,12,16-18,29-30H,8H2,1-3H3,(H,24,26,27)/t12-,16-,17+,18+,22+/m1/s1
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 43n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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 45n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459625
PNG
(CHEMBL4205254)
Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)
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 62n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50192902
PNG
(2-ethyl-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-he...)
Show SMILES CCC1(O)CC2N(CCc3cc(OC)c(OC)cc23)CC1CC(C)C
Show InChI InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3
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 64n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50237599
PNG
(CHEMBL4066427)
Show SMILES COC(=O)[C@@H]1[C@H]2CCC(C[C@@H]1c1ccc([125I])cc1)N2C
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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 70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum

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
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459630
PNG
(CHEMBL4207658)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1
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 70n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(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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 70n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459621
PNG
(CHEMBL4202787)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1
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 74n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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 74n/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
Synaptic vesicular amine transporter


(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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 77n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50192902
PNG
(2-ethyl-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-he...)
Show SMILES CCC1(O)CC2N(CCc3cc(OC)c(OC)cc23)CC1CC(C)C
Show InChI InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3
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 83n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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 136n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity towards non-selective opiate 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
Synaptic vesicular amine transporter


(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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 152n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236794
PNG
(CHEMBL4081828)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NCCN)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C21H22ClN7O3S/c1-24-18-14-19(28-13(27-18)5-3-10-2-4-12(22)33-10)29(9-26-14)15-11-8-21(11,17(31)16(15)30)20(32)25-7-6-23/h2,4,9,11,15-17,30-31H,6-8,23H2,1H3,(H,25,32)(H,24,27,28)/t11-,15-,16+,17+,21+/m1/s1
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 156n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459621
PNG
(CHEMBL4202787)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1
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 161n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e...

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
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 169n/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
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459626
PNG
(CHEMBL4214975)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1
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 176n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459625
PNG
(CHEMBL4205254)
Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)
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 179n/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)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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 229n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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))		BDBM50236659
PNG
(CHEMBL4096775)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCCCc1ccccc1)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C28H26ClN5O4S/c1-30-25-21-26(33-20(32-25)12-10-17-9-11-19(29)39-17)34(15-31-21)22-18-14-28(18,24(36)23(22)35)27(37)38-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,18,22-24,35-36H,5,8,13-14H2,1H3,(H,30,32,33)/t18-,22-,23+,24+,28+/m1/s1
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 255n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA

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 2C


(Homo sapiens (Human))		BDBM50236762
PNG
(CHEMBL4071830)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Br)s1
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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 258n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5-HT2C 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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50236781
PNG
(CHEMBL4067857)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCCc1ccccc1)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C27H24ClN5O4S/c1-29-24-20-25(32-19(31-24)10-8-16-7-9-18(28)38-16)33(14-30-20)21-17-13-27(17,23(35)22(21)34)26(36)37-12-11-15-5-3-2-4-6-15/h2-7,9,14,17,21-23,34-35H,11-13H2,1H3,(H,29,31,32)/t17-,21-,22+,23+,27+/m1/s1
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 262n/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
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459630
PNG
(CHEMBL4207658)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
Show InChI InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1
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 287n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e...

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459625
PNG
(CHEMBL4205254)
Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)
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 290n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e...

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens (Human))		BDBM50459627
PNG
(CHEMBL4208779)
Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(11-10-18(20)16-6-5-7-17(14-16)25(26,27)28)12-13-31-22(32)19-8-3-4-9-21(19)29-24(31)34/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,29,34)/t18-,20-/m1/s1
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 350n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e...

J Med Chem 61: 9121-9131 (2018)


BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
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