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Compile Data Set for Download or QSAR

Found 214 hits with Last Name = 'ge' and Initial = 'bc'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065136
PNG
(CHEMBL81455 | N-(2-Azepan-1-yl-ethyl)-4-iodo-N-met...)
Show SMILES CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C15H23IN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
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0.140n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065134
PNG
(CHEMBL309983 | N-(2-Azepan-1-yl-ethyl)-4-bromo-N-m...)
Show SMILES CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C15H23BrN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
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0.180n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065140
PNG
(4-Iodo-N-(2-piperidin-1-yl-ethyl)-benzenesulfonami...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCCC1
Show InChI InChI=1S/C13H19IN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16/h4-7,15H,1-3,8-11H2
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0.460n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065144
PNG
(CHEMBL79660 | N-(2-Azepan-1-yl-ethyl)-4-bromo-benz...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C14H21BrN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2
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0.630n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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0.700n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065142
PNG
(CHEMBL439765 | N-(2-Azepan-1-yl-ethyl)-4-iodo-benz...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCCCC1
Show InChI InChI=1S/C14H21IN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2
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1.32n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065135
PNG
(4-Iodo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonam...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCC1
Show InChI InChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2
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1.46n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065141
PNG
(4-Bromo-N-(2-piperidin-1-yl-ethyl)-benzenesulfonam...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCCC1
Show InChI InChI=1S/C13H19BrN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16/h4-7,15H,1-3,8-11H2
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1.54n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065143
PNG
(CHEMBL83448 | N-(2-Azepan-1-yl-ethyl)-3-iodo-4-met...)
Show SMILES COc1ccc(cc1I)S(=O)(=O)N(C)CCN1CCCCCC1
Show InChI InChI=1S/C16H25IN2O3S/c1-18(11-12-19-9-5-3-4-6-10-19)23(20,21)14-7-8-16(22-2)15(17)13-14/h7-8,13H,3-6,9-12H2,1-2H3
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3.11n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3.70n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for its invitro competition binding studies using sigma-ligand (0.05-10000 nM) - [3H]-(+)-pentazocine (sigma1 receptor) in gui...


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065135
PNG
(4-Iodo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonam...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)NCCN1CCCC1
Show InChI InChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2
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4.30n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065138
PNG
(CHEMBL81451 | N-(2-Diethylamino-ethyl)-4-iodo-benz...)
Show SMILES CCN(CC)CCNS(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C12H19IN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
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4.97n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065133
PNG
(4-Bromo-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfona...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCN1CCCC1
Show InChI InChI=1S/C12H17BrN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2
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6.65n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065139
PNG
(4-Bromo-N-(2-diethylamino-ethyl)-benzenesulfonamid...)
Show SMILES CCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C12H19BrN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
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10.1n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50010774
PNG
(CHEMBL539782 | CHEMBL83430 | N,N'-Dibenzyl-guanidi...)
Show SMILES N=C(NCc1ccccc1)NCc1ccccc1
Show InChI InChI=1S/C15H17N3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,16,17,18)
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27.7n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50065145
PNG
(3-Iodo-4-methoxy-N-(2-piperidin-1-yl-ethyl)-benzen...)
Show SMILES COc1ccc(cc1I)S(=O)(=O)NCCN1CCCCC1
Show InChI InChI=1S/C14H21IN2O3S/c1-20-14-6-5-12(11-13(14)15)21(18,19)16-7-10-17-8-3-2-4-9-17/h5-6,11,16H,2-4,7-10H2,1H3
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41.8n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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152n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibition constant from the competition binding assays for sigma-1 receptor in guinea pig membranes.


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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152n/an/an/an/an/an/an/an/a



The George Washington University Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibition constant from the competition binding assays for sigma-1 receptor in guinea pig membranes.


J Med Chem 41: 2445-50 (1998)


Article DOI: 10.1021/jm9800447
BindingDB Entry DOI: 10.7270/Q27P8XHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.00130n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50299545
PNG
(3-{4-[((2R)-3-{[1,1-Dimethyl-2-(2-naphthalenyl)eth...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50378146
PNG
(CHEMBL1204009)
Show SMILES CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(c1)C#N |r|
Show InChI InChI=1S/C29H34N2O4/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3/t26-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50175387
PNG
((R)-2-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)pr...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
Show InChI InChI=1S/C24H26N2O2/c1-24(2,14-18-11-12-19-7-3-4-8-20(19)13-18)26-16-22(27)17-28-23-10-6-5-9-21(23)15-25/h3-13,22,26-27H,14,16-17H2,1-2H3/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50299546
PNG
(3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthal...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(O)=O)cc1C#N |r|
Show InChI InChI=1S/C27H30N2O4/c1-27(2,15-20-7-10-21-5-3-4-6-22(21)14-20)29-17-24(30)18-33-25-11-8-19(9-12-26(31)32)13-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)/t24-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM50208314
PNG
(CHEMBL3884788)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1ccccc1Cl
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n/an/a>1n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE11A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50208310
PNG
(CHEMBL3883753)
Show SMILES FC(F)Oc1ccc(cc1OC1CCCC1)C(=O)Nc1ccccc1Cl
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n/an/a>1n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50208311
PNG
(CHEMBL3885161)
Show SMILES FC(F)Oc1ccc(cc1OC1CCCC1)C(=O)Nc1cccnc1
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n/an/a>1n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A2 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50208310
PNG
(CHEMBL3883753)
Show SMILES FC(F)Oc1ccc(cc1OC1CCCC1)C(=O)Nc1ccccc1Cl
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Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A2 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 1A (PDE1A)


(Homo sapiens (Human))
BDBM50208314
PNG
(CHEMBL3884788)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1ccccc1Cl
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Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE1A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 3 and 5 (PDE3 and PDE5)


(Homo sapiens (Human))
BDBM50208314
PNG
(CHEMBL3884788)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1ccccc1Cl
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Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE3B using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM50208315
PNG
(CHEMBL3884224)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1cccnc1
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Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE6C using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50208315
PNG
(CHEMBL3884224)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1cccnc1
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Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A2 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay


Eur J Med Chem 124: 372-379 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.052
BindingDB Entry DOI: 10.7270/Q29P33N6
More data for this
Ligand-Target Pair
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