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Compile Data Set for Download or QSAR

Found 853 hits with Last Name = 'dounay' and Initial = 'ab'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/a7.4n/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., "Di...


US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333433
PNG
(3-(2-(2-chloro-6-fluorophenoxy)-6-fluorophenoxy)az...)
Show SMILES Fc1cccc(Oc2c(F)cccc2Cl)c1OC1CNC1
Show InChI InChI=1S/C15H12ClF2NO2/c16-10-3-1-4-11(17)14(10)21-13-6-2-5-12(18)15(13)20-9-7-19-8-9/h1-6,9,19H,7-8H2
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333450
PNG
((R)-3-(2-(2-chloro-6-fluorophenoxy)-6-fluorophenox...)
Show SMILES Fc1cccc(Oc2c(F)cccc2Cl)c1O[C@@H]1CCNC1
Show InChI InChI=1S/C16H14ClF2NO2/c17-11-3-1-4-12(18)15(11)22-14-6-2-5-13(19)16(14)21-10-7-8-20-9-10/h1-6,10,20H,7-9H2/t10-/m1/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299799
PNG
(4-(4,5-difluoro-2-(4-fluorophenoxy)phenyl)piperidi...)
Show SMILES Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
Show InChI InChI=1S/C17H16F3NO/c18-12-1-3-13(4-2-12)22-17-10-16(20)15(19)9-14(17)11-5-7-21-8-6-11/h1-4,9-11,21H,5-8H2
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50299799
PNG
(4-(4,5-difluoro-2-(4-fluorophenoxy)phenyl)piperidi...)
Show SMILES Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
Show InChI InChI=1S/C17H16F3NO/c18-12-1-3-13(4-2-12)22-17-10-16(20)15(19)9-14(17)11-5-7-21-8-6-11/h1-4,9-11,21H,5-8H2
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50432208
PNG
(CHEMBL2347110)
Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Cc1ccccc1
Show InChI InChI=1S/C17H18N2O3/c1-22-16-10-15-12(9-14(18)17(20)19(15)21)8-13(16)7-11-5-3-2-4-6-11/h2-6,8,10,14,21H,7,9,18H2,1H3/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis


Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50426340
PNG
(CHEMBL2321943)
Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Oc1ccccc1
Show InChI InChI=1S/C16H16N2O4/c1-21-14-9-13-10(7-12(17)16(19)18(13)20)8-15(14)22-11-5-3-2-4-6-11/h2-6,8-9,12,20H,7,17H2,1H3/t12-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis


ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130462
PNG
(US8822494, 8)
Show SMILES Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
Show InChI InChI=1S/C19H17N5O3/c1-10-8-12(27-18-14-9-21-23-15(14)6-7-20-18)4-5-13(10)16-11(2)17(25)22-19(26)24(16)3/h4-9H,1-3H3,(H,21,23)(H,22,25,26)
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US Patent
1.83n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM107730
PNG
(CHEMBL2347108 | US8933095, 14)
Show SMILES N[C@H]1Cc2cn(nc2N(O)C1=O)-c1ccccc1
Show InChI InChI=1S/C12H12N4O2/c13-10-6-8-7-15(9-4-2-1-3-5-9)14-11(8)16(18)12(10)17/h1-5,7,10,18H,6,13H2/t10-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis


Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299789
PNG
(4-(5-fluoro-2-(4-fluorobenzyloxy)phenyl)piperidine...)
Show SMILES Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
Show InChI InChI=1S/C18H19F2NO/c19-15-3-1-13(2-4-15)12-22-18-6-5-16(20)11-17(18)14-7-9-21-10-8-14/h1-6,11,14,21H,7-10,12H2
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50309512
PNG
(2-(2,3-dichlorophenoxy)-3-(piperidin-4-yl)pyridine...)
Show SMILES Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl
Show InChI InChI=1S/C16H16Cl2N2O/c17-13-4-1-5-14(15(13)18)21-16-12(3-2-8-20-16)11-6-9-19-10-7-11/h1-5,8,11,19H,6-7,9-10H2
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299801
PNG
(4-(2-(3-fluorophenoxy)-4-methylphenyl)piperidine |...)
Show SMILES Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1
Show InChI InChI=1S/C18H20FNO/c1-13-5-6-17(14-7-9-20-10-8-14)18(11-13)21-16-4-2-3-15(19)12-16/h2-6,11-12,14,20H,7-10H2,1H3
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299789
PNG
(4-(5-fluoro-2-(4-fluorobenzyloxy)phenyl)piperidine...)
Show SMILES Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
Show InChI InChI=1S/C18H19F2NO/c19-15-3-1-13(2-4-15)12-22-18-6-5-16(20)11-17(18)14-7-9-21-10-8-14/h1-6,11,14,21H,7-10,12H2
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299800
PNG
(4-(2-(3,4-dichlorobenzyloxy)-5-fluorophenyl)piperi...)
Show SMILES Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(c1)C1CCNCC1
Show InChI InChI=1S/C18H18Cl2FNO/c19-16-3-1-12(9-17(16)20)11-23-18-4-2-14(21)10-15(18)13-5-7-22-8-6-13/h1-4,9-10,13,22H,5-8,11H2
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50309515
PNG
(2-(2,4-dichlorophenoxy)-3-(piperidin-4-yl)pyridine...)
Show SMILES Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C16H16Cl2N2O/c17-12-3-4-15(14(18)10-12)21-16-13(2-1-7-20-16)11-5-8-19-9-6-11/h1-4,7,10-11,19H,5-6,8-9H2
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333434
PNG
(3-(2-fluoro-6-(2-fluoro-6-methylphenoxy)phenoxy)az...)
Show SMILES Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
Show InChI InChI=1S/C16H15F2NO2/c1-10-4-2-5-12(17)15(10)21-14-7-3-6-13(18)16(14)20-11-8-19-9-11/h2-7,11,19H,8-9H2,1H3
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3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333448
PNG
(3-(2-(2-chloro-6-fluorophenoxy)-6-fluorophenoxy)py...)
Show SMILES Fc1cccc(Oc2c(F)cccc2Cl)c1OC1CCNC1
Show InChI InChI=1S/C16H14ClF2NO2/c17-11-3-1-4-12(18)15(11)22-14-6-2-5-13(19)16(14)21-10-7-8-20-9-10/h1-6,10,20H,7-9H2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299796
PNG
(4-(2-(2-fluoro-5-methylphenoxy)phenyl)piperidine |...)
Show SMILES Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1
Show InChI InChI=1S/C18H20FNO/c1-13-6-7-16(19)18(12-13)21-17-5-3-2-4-15(17)14-8-10-20-11-9-14/h2-7,12,14,20H,8-11H2,1H3
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3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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US Patent
3.11n/an/an/an/an/an/a7.4n/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., "Di...


US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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US Patent
3.11n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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US Patent
3.61n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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US Patent
3.61n/an/an/an/an/an/a7.4n/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., "Di...


US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50309523
PNG
(1-(2-(2-chloro-6-fluorophenoxy)pyridin-3-yl)pipera...)
Show SMILES Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1
Show InChI InChI=1S/C15H15ClFN3O/c16-11-3-1-4-12(17)14(11)21-15-13(5-2-6-19-15)20-9-7-18-8-10-20/h1-6,18H,7-10H2
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3.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333442
PNG
(4-(2-fluoro-6-(2-fluoro-6-methylphenoxy)phenoxy)pi...)
Show SMILES Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNCC1
Show InChI InChI=1S/C18H19F2NO2/c1-12-4-2-5-14(19)17(12)23-16-7-3-6-15(20)18(16)22-13-8-10-21-11-9-13/h2-7,13,21H,8-11H2,1H3
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4n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333447
PNG
(3-(2-fluoro-6-(2-fluoro-6-methylphenoxy)phenoxy)py...)
Show SMILES Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNC1
Show InChI InChI=1S/C17H17F2NO2/c1-11-4-2-5-13(18)16(11)22-15-7-3-6-14(19)17(15)21-12-8-9-20-10-12/h2-7,12,20H,8-10H2,1H3
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4n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50299787
PNG
(4-(2,4-difluorophenyl)-2-(2-(piperazin-1-yl)benzyl...)
Show SMILES Fc1ccc(N2CCS\C(=C/c3ccccc3N3CCNCC3)C2=O)c(F)c1
Show InChI InChI=1S/C21H21F2N3OS/c22-16-5-6-19(17(23)14-16)26-11-12-28-20(21(26)27)13-15-3-1-2-4-18(15)25-9-7-24-8-10-25/h1-6,13-14,24H,7-12H2/b20-13-
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4n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130461
PNG
(US8822494, 7)
Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
Show InChI InChI=1S/C19H16N4O2/c1-11-17(12(2)22-23-18(11)24)13-3-5-14(6-4-13)25-19-15-7-9-20-16(15)8-10-21-19/h3-10,20H,1-2H3,(H,23,24)
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US Patent
4.12n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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US Patent
4.17n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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US Patent
4.17n/an/an/an/an/an/a7.4n/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., "Di...


US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM364218
PNG
(US9856263, 1 | US9856263, 2 | US9856263, 3)
Show SMILES Cc1cc(Oc2nccn3cccc23)ccc1-c1c(C)ncc2nccn12
Show InChI InChI=1S/C21H17N5O/c1-14-12-16(27-21-18-4-3-9-25(18)10-7-23-21)5-6-17(14)20-15(2)24-13-19-22-8-11-26(19)20/h3-13H,1-2H3
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US Patent
4.5n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Frozen cells were quickly thawed, re-suspended in 50 mL warm media and allowed to sit for 5 min prior to centrifugation (1000 rpm) at room temperatur...


US Patent US9856263 (2018)


BindingDB Entry DOI: 10.7270/Q2319Z54
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50309522
PNG
(1-(2-(2-chlorophenoxy)pyridin-3-yl)piperazine | CH...)
Show SMILES Clc1ccccc1Oc1ncccc1N1CCNCC1
Show InChI InChI=1S/C15H16ClN3O/c16-12-4-1-2-6-14(12)20-15-13(5-3-7-18-15)19-10-8-17-9-11-19/h1-7,17H,8-11H2
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4.5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130480
PNG
(US8822494, 26 | US8822494, 27)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncc(=O)n1C
Show InChI InChI=1S/C20H18N4O2/c1-12-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(12)19-13(2)23-11-18(25)24(19)3/h4-11,21H,1-3H3
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US Patent
4.56n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50309505
PNG
(4-(2-fluoro-6-(2-fluorophenoxy)phenyl)piperidine |...)
Show SMILES Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
Show InChI InChI=1S/C17H17F2NO/c18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h1-7,12,20H,8-11H2
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4.60n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50309505
PNG
(4-(2-fluoro-6-(2-fluorophenoxy)phenyl)piperidine |...)
Show SMILES Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
Show InChI InChI=1S/C17H17F2NO/c18-13-4-1-2-6-15(13)21-16-7-3-5-14(19)17(16)12-8-10-20-11-9-12/h1-7,12,20H,8-11H2
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4.60n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130451
PNG
(US8822494, 44)
Show SMILES Cc1cc(Oc2nccc3[nH]cc([N+]#[C-])c23)ccc1-c1c(C)ncnc1C
Show InChI InChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3
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US Patent
4.60n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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US Patent
4.87n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299802
PNG
(4-(3,4-dichlorophenyl)-2-(2-(piperazin-1-yl)benzyl...)
Show SMILES Clc1ccc(cc1Cl)N1CCSC(Cc2ccccc2N2CCNCC2)C1=O
Show InChI InChI=1S/C21H23Cl2N3OS/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25/h1-6,14,20,24H,7-13H2
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5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50299798
PNG
(4-(2-(3-chlorophenoxy)phenyl)piperidine | CHEMBL57...)
Show SMILES Clc1cccc(Oc2ccccc2C2CCNCC2)c1
Show InChI InChI=1S/C17H18ClNO/c18-14-4-3-5-15(12-14)20-17-7-2-1-6-16(17)13-8-10-19-11-9-13/h1-7,12-13,19H,8-11H2
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5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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5.04n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130479
PNG
(US8822494, 25)
Show SMILES Cc1ncnc(N2CC(F)C2)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
Show InChI InChI=1S/C21H17F2N5O/c1-12-19(20(27-11-26-12)28-9-13(22)10-28)15-3-2-14(8-17(15)23)29-21-16-4-6-24-18(16)5-7-25-21/h2-8,11,13,24H,9-10H2,1H3
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5.09n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50277145
PNG
((+/-)-4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)...)
Show SMILES CC(C)(C)Nc1nccc(n1)C1CCCN(CCc2c[nH]c3ccccc23)C1
Show InChI InChI=1S/C23H31N5/c1-23(2,3)27-22-24-12-10-20(26-22)18-7-6-13-28(16-18)14-11-17-15-25-21-9-5-4-8-19(17)21/h4-5,8-10,12,15,18,25H,6-7,11,13-14,16H2,1-3H3,(H,24,26,27)
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5.20n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 19: 1159-63 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.087
BindingDB Entry DOI: 10.7270/Q29886VW
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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US Patent
5.41n/an/an/an/an/an/a7.4n/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., "Di...


US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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US Patent
5.41n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM364218
PNG
(US9856263, 1 | US9856263, 2 | US9856263, 3)
Show SMILES Cc1cc(Oc2nccn3cccc23)ccc1-c1c(C)ncc2nccn12
Show InChI InChI=1S/C21H17N5O/c1-14-12-16(27-21-18-4-3-9-25(18)10-7-23-21)5-6-17(14)20-15(2)24-13-19-22-8-11-26(19)20/h3-13H,1-2H3
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US Patent
5.5n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Frozen cells were quickly thawed, re-suspended in 50 mL warm media and allowed to sit for 5 min prior to centrifugation (1000 rpm) at room temperatur...


US Patent US9856263 (2018)


BindingDB Entry DOI: 10.7270/Q2319Z54
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50309514
PNG
(2-(2-fluoro-4-methylphenoxy)-3-(piperidin-4-yl)pyr...)
Show SMILES Cc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
Show InChI InChI=1S/C17H19FN2O/c1-12-4-5-16(15(18)11-12)21-17-14(3-2-8-20-17)13-6-9-19-10-7-13/h2-5,8,11,13,19H,6-7,9-10H2,1H3
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Article
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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques


Bioorg Med Chem Lett 20: 1114-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.023
BindingDB Entry DOI: 10.7270/Q2NS0V17
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50333436
PNG
(3-(2-(2,6-dichlorophenoxy)-6-fluorophenoxy)azetidi...)
Show SMILES Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1
Show InChI InChI=1S/C15H12Cl2FNO2/c16-10-3-1-4-11(17)14(10)21-13-6-2-5-12(18)15(13)20-9-7-19-8-9/h1-6,9,19H,7-8H2
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6n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 21: 865-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.066
BindingDB Entry DOI: 10.7270/Q2HT2PK6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50299803
PNG
(4-(5-chloro-2-(4-fluorobenzyloxy)phenyl)piperidine...)
Show SMILES Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1
Show InChI InChI=1S/C18H19ClFNO/c19-15-3-6-18(17(11-15)14-7-9-21-10-8-14)22-12-13-1-4-16(20)5-2-13/h1-6,11,14,21H,7-10,12H2
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6n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50299804
PNG
(4-(2-fluoro-6-(4-fluorophenoxy)phenyl)piperidine |...)
Show SMILES Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1
Show InChI InChI=1S/C17H17F2NO/c18-13-4-6-14(7-5-13)21-16-3-1-2-15(19)17(16)12-8-10-20-11-9-12/h1-7,12,20H,8-11H2
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6n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 6604-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.014
BindingDB Entry DOI: 10.7270/Q23B606Z
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160924
PNG
(US9107923, 13)
Show SMILES Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
Show InChI InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)
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US Patent
6.91n/an/an/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
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