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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'diagana' and Initial = 'tt'   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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7.70n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50035483
PNG
(5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...)
Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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10.2n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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30.8n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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55.6n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318672
PNG
((1R,3S)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m0/s1
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n/an/a 1.51E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318670
PNG
((1R,3S)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318668
PNG
((1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 4.11E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 5.42E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318664
PNG
((1R,3S)-5'-Chloro-6,7-difluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14ClF2N3O/c1-8-4-11-10-6-13(21)14(22)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 7.35E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine 3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant muscarinic M1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant muscarinic M2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant muscarinic M3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant neurokinin NK1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant neuropeptide Y1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant neuropeptide Y2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant neurotensin NT1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant niacin receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant norepinephrine transporter


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant opiate kappa receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant opiate mu receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant PDE4D


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin 5-HT1A receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin 5-HT2A receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin 5-HT2B receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin 5HT2C receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin 5HT3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant serotonin transporter


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant vasopressin V1a receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318663
PNG
((1S,3R)-5'-Chloro-6,7-difluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14ClF2N3O/c1-8-4-11-10-6-13(21)14(22)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m1/s1
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Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318665
PNG
((1S,3R)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318667
PNG
((1S,3R)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318669
PNG
((1S,3R)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318671
PNG
((1S,3R)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant motilin receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant MAOM


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant histamine H3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant histamine H2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant histamine H1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine transporter


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D3 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D2 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant dopamine D1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cannabinoid 1 receptor


Science 329: 1175-80 (2010)


Article DOI: 10.1126/science.1193225
BindingDB Entry DOI: 10.7270/Q2SB45ZB
More data for this
Ligand-Target Pair
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