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6 similar compounds to monomer 50199472

Compile data set for download or QSAR
Wt: 503.9
BDBM50199466		Wt: 461.9
BDBM50199452		Wt: 447.9
BDBM50199462		Wt: 432.9
BDBM50199463		Wt: 419.9
BDBM50199460
Wt: 250.4
BDBM50199483

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 50199466,50199452,50199462,50199463,50199460,50199483   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 1.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 3.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as inhibition of serotonin induced calcium mobilization preincubated for ...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 4.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization preincubated for 5 to ...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,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
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 23n/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]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 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 [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/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 [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/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 [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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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
Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 110n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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 205n/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-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 236n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 269n/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-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/s1
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 298n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/s1
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 298n/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-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM50199466
PNG
(CHEMBL3913293)
Show SMILES CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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 332n/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]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 360n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50199466
PNG
(CHEMBL3913293)
Show SMILES CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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 397n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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 440n/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]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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 499n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 752n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as inhibition of serotonin induced calcium mobilization preincubated for ...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 1.57E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed i...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50199466
PNG
(CHEMBL3913293)
Show SMILES CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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 1.65E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50199466
PNG
(CHEMBL3913293)
Show SMILES CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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 1.70E+3n/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-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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 2.10E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/s1
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 2.69E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed i...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/s1
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 3.24E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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 4.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed i...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50199466
PNG
(CHEMBL3913293)
Show SMILES CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50199452
PNG
(CHEMBL3956531)
Show SMILES CCCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C22H28ClN5O4/c1-2-7-32-20(31)22-8-12(22)15(16(29)17(22)30)28-9-24-14-18(26-21(23)27-19(14)28)25-13(10-3-4-10)11-5-6-11/h9-13,15-17,29-30H,2-8H2,1H3,(H,25,26,27)/t12-,15-,16+,17+,22+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50199460
PNG
(CHEMBL3914843)
Show SMILES OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12-,14-,15+,16+,20+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50199462
PNG
(CHEMBL3955519)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
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>1.00E+4n/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]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)		BDBM50199483
PNG
(CHEMBL3895016)
Show SMILES C(CSc1ccccc1)NCCN1CCCC1
Show InChI InChI=1S/C14H22N2S/c1-2-6-14(7-3-1)17-13-9-15-8-12-16-10-4-5-11-16/h1-3,6-7,15H,4-5,8-13H2
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 7.38E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...

J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))		BDBM50199463
PNG
(CHEMBL3976121)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1
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National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair