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Compile Data Set for Download or QSAR

Found 32 hits from ANSTO   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
OPIATE Sigma


(RAT)
BDBM50058023
PNG
(4-(4-Bromo-phenoxymethyl)-1-(3-fluoro-propyl)-pipe...)
Show SMILES FCCCN1CCC(COc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C15H21BrFNO/c16-14-2-4-15(5-3-14)19-12-13-6-10-18(11-7-13)9-1-8-17/h2-5,13H,1,6-12H2
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0.380n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058007
PNG
(1-Cyclopropylmethyl-4-(4-iodo-phenoxymethyl)-piper...)
Show SMILES Ic1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22INO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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0.5n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058010
PNG
(4-(4-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22BrNO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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0.600n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50058020
PNG
(4-[1-((E)-3-Iodo-allyl)-piperidin-4-ylmethoxy]-ben...)
Show SMILES I\C=C\CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+
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0.670n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
Receptor binding affinity against Sigma-1 receptor from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058012
PNG
(4-[1-(4-Fluoro-benzyl)-piperidin-4-ylmethoxy]-benz...)
Show SMILES Fc1ccc(CN2CCC(COc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C20H21FN2O/c21-19-5-1-17(2-6-19)14-23-11-9-18(10-12-23)15-24-20-7-3-16(13-22)4-8-20/h1-8,18H,9-12,14-15H2
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0.760n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058008
PNG
(1-(2-Fluoro-ethyl)-4-(4-iodo-phenoxymethyl)-piperi...)
Show SMILES FCCN1CCC(COc2ccc(I)cc2)CC1
Show InChI InChI=1S/C14H19FINO/c15-7-10-17-8-5-12(6-9-17)11-18-14-3-1-13(16)2-4-14/h1-4,12H,5-11H2
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0.840n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058011
PNG
(4-(3-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1cccc(OCC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C16H22BrNO/c17-15-2-1-3-16(10-15)19-12-14-6-8-18(9-7-14)11-13-4-5-13/h1-3,10,13-14H,4-9,11-12H2
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0.880n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50058013
PNG
(1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-pipe...)
Show SMILES [O-][N+](=O)c1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C19H21FN2O3/c20-17-3-1-15(2-4-17)13-21-11-9-16(10-12-21)14-25-19-7-5-18(6-8-19)22(23)24/h1-8,16H,9-14H2
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1.20n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
Receptor binding affinity against Sigma-1 receptor from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058022
PNG
(1-(3-Fluoro-propyl)-4-pentafluorophenyloxymethyl-p...)
Show SMILES FCCCN1CCC(COc2c(F)c(F)c(F)c(F)c2F)CC1
Show InChI InChI=1S/C15H17F6NO/c16-4-1-5-22-6-2-9(3-7-22)8-23-15-13(20)11(18)10(17)12(19)14(15)21/h9H,1-8H2
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1.70n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058009
PNG
(4-[1-(2-Bromo-benzyl)-piperidin-4-ylmethoxy]-benzo...)
Show SMILES Brc1ccccc1CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C20H21BrN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
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2.02n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058018
PNG
(2-[4-(4-Iodo-phenoxymethyl)-piperidin-1-yl]-ethano...)
Show SMILES OCCN1CCC(COc2ccc(I)cc2)CC1
Show InChI InChI=1S/C14H20INO2/c15-13-1-3-14(4-2-13)18-11-12-5-7-16(8-6-12)9-10-17/h1-4,12,17H,5-11H2
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2.30n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058004
PNG
(3-[4-(4-Iodo-phenoxymethyl)-piperidin-1-ylmethyl]-...)
Show SMILES Ic1ccc(OCC2CCN(Cc3cccc(c3)C#N)CC2)cc1
Show InChI InChI=1S/C20H21IN2O/c21-19-4-6-20(7-5-19)24-15-16-8-10-23(11-9-16)14-18-3-1-2-17(12-18)13-22/h1-7,12,16H,8-11,14-15H2
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2.90n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058019
PNG
(1-(3-Fluoro-benzyl)-4-pentafluorophenyloxymethyl-p...)
Show SMILES Fc1cccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)c1
Show InChI InChI=1S/C19H17F6NO/c20-13-3-1-2-12(8-13)9-26-6-4-11(5-7-26)10-27-19-17(24)15(22)14(21)16(23)18(19)25/h1-3,8,11H,4-7,9-10H2
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3.30n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058015
PNG
(1-(4-Fluoro-benzyl)-4-pentafluorophenyloxymethyl-p...)
Show SMILES Fc1ccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
Show InChI InChI=1S/C19H17F6NO/c20-13-3-1-11(2-4-13)9-26-7-5-12(6-8-26)10-27-19-17(24)15(22)14(21)16(23)18(19)25/h1-4,12H,5-10H2
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3.60n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058017
PNG
(4-[1-(3-Fluoro-propyl)-piperidin-4-ylmethoxy]-benz...)
Show SMILES FCCCN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C16H21FN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h2-5,15H,1,6-11,13H2
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4.30n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058014
PNG
(4-[1-(2-Iodo-benzyl)-piperidin-4-ylmethoxy]-benzon...)
Show SMILES Ic1ccccc1CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C20H21IN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
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9.24n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50002257
PNG
(4-(1-Cyclopropylmethyl-piperidin-4-ylmethoxy)-benz...)
Show SMILES N#Cc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C17H22N2O/c18-11-14-3-5-17(6-4-14)20-13-16-7-9-19(10-8-16)12-15-1-2-15/h3-6,15-16H,1-2,7-10,12-13H2
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10n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
Receptor binding affinity against Sigma receptor


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058006
PNG
(2-[4-(4-Iodo-phenoxymethyl)-piperidin-1-ylmethyl]-...)
Show SMILES Ic1ccc(OCC2CCN(Cc3ccccc3C#N)CC2)cc1
Show InChI InChI=1S/C20H21IN2O/c21-19-5-7-20(8-6-19)24-15-16-9-11-23(12-10-16)14-18-4-2-1-3-17(18)13-22/h1-8,16H,9-12,14-15H2
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10.5n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50002243
PNG
(1-Cyclopropylmethyl-4-(4-nitro-phenoxymethyl)-pipe...)
Show SMILES [O-][N+](=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22N2O3/c19-18(20)15-3-5-16(6-4-15)21-12-14-7-9-17(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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13n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
Receptor binding affinity against Sigma receptor


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058005
PNG
(4-[1-(2-Fluoro-ethyl)-piperidin-4-ylmethoxy]-benzo...)
Show SMILES FCCN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C15H19FN2O/c16-7-10-18-8-5-14(6-9-18)12-19-15-3-1-13(11-17)2-4-15/h1-4,14H,5-10,12H2
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24.3n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058021
PNG
(1-Pentafluorophenylmethyl-4-pentafluorophenyloxyme...)
Show SMILES Fc1c(F)c(F)c(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F
Show InChI InChI=1S/C19H13F10NO/c20-9-8(10(21)12(23)13(24)11(9)22)5-30-3-1-7(2-4-30)6-31-19-17(28)15(26)14(25)16(27)18(19)29/h7H,1-6H2
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>1.00E+3n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058023
PNG
(4-(4-Bromo-phenoxymethyl)-1-(3-fluoro-propyl)-pipe...)
Show SMILES FCCCN1CCC(COc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C15H21BrFNO/c16-14-2-4-15(5-3-14)19-12-13-6-10-18(11-7-13)9-1-8-17/h2-5,13H,1,6-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058005
PNG
(4-[1-(2-Fluoro-ethyl)-piperidin-4-ylmethoxy]-benzo...)
Show SMILES FCCN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C15H19FN2O/c16-7-10-18-8-5-14(6-9-18)12-19-15-3-1-13(11-17)2-4-15/h1-4,14H,5-10,12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058008
PNG
(1-(2-Fluoro-ethyl)-4-(4-iodo-phenoxymethyl)-piperi...)
Show SMILES FCCN1CCC(COc2ccc(I)cc2)CC1
Show InChI InChI=1S/C14H19FINO/c15-7-10-17-8-5-12(6-9-17)11-18-14-3-1-13(16)2-4-14/h1-4,12H,5-11H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058010
PNG
(4-(4-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22BrNO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058020
PNG
(4-[1-((E)-3-Iodo-allyl)-piperidin-4-ylmethoxy]-ben...)
Show SMILES I\C=C\CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+
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>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058013
PNG
(1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-pipe...)
Show SMILES [O-][N+](=O)c1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C19H21FN2O3/c20-17-3-1-15(2-4-17)13-21-11-9-16(10-12-21)14-25-19-7-5-18(6-8-19)22(23)24/h1-8,16H,9-14H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058011
PNG
(4-(3-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1cccc(OCC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C16H22BrNO/c17-15-2-1-3-16(10-15)19-12-14-6-8-18(9-7-14)11-13-4-5-13/h1-3,10,13-14H,4-9,11-12H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058018
PNG
(2-[4-(4-Iodo-phenoxymethyl)-piperidin-1-yl]-ethano...)
Show SMILES OCCN1CCC(COc2ccc(I)cc2)CC1
Show InChI InChI=1S/C14H20INO2/c15-13-1-3-14(4-2-13)18-11-12-5-7-16(8-6-12)9-10-17/h1-4,12,17H,5-11H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058012
PNG
(4-[1-(4-Fluoro-benzyl)-piperidin-4-ylmethoxy]-benz...)
Show SMILES Fc1ccc(CN2CCC(COc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C20H21FN2O/c21-19-5-1-17(2-6-19)14-23-11-9-18(10-12-23)15-24-20-7-3-16(13-22)4-8-20/h1-8,18H,9-12,14-15H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058007
PNG
(1-Cyclopropylmethyl-4-(4-iodo-phenoxymethyl)-piper...)
Show SMILES Ic1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22INO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058017
PNG
(4-[1-(3-Fluoro-propyl)-piperidin-4-ylmethoxy]-benz...)
Show SMILES FCCCN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C16H21FN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h2-5,15H,1,6-11,13H2
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro binding affinity for Dopamine receptor D2


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair