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PubMed code 12825932

Compile data set for download or QSAR
Found 61 hits of Enzyme Inhibition Constant Data   
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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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PubMed
 1.46n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130342
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:12:11:20:7.8,THB:3:5:20:7.8|
Show InChI InChI=1S/C17H21Cl2NO2/c1-3-22-17(21)16-12(9-11-5-7-15(16)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15-16H,3,5,7,9H2,1-2H3/t11?,12-,15?,16+/m1/s1
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 5.54n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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 6.30n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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 10.9n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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 11.6n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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 11.8n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50059486
PNG
((2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
Show InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19?,20-,21+/m0/s1
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 13.4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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PubMed
 15.8n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130348
PNG
((2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-met...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
Show InChI InChI=1S/C24H27F2NO3/c1-3-29-24(28)22-20-13-12-19(27(20)2)14-21(22)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20?,21-,22+/m0/s1
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 16.4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130343
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:13:12:21:8.9,THB:4:6:21:8.9|
Show InChI InChI=1S/C18H23Cl2NO2/c1-10(2)23-18(22)17-13(9-12-5-7-16(17)21(12)3)11-4-6-14(19)15(20)8-11/h4,6,8,10,12-13,16-17H,5,7,9H2,1-3H3/t12?,13-,16?,17+/m1/s1
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 17.9n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130340
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
Show InChI InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21?,22-,23+/m0/s1
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 30.3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130344
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C22H23Cl2NO2/c1-25-16-8-10-20(25)21(22(26)27-13-14-5-3-2-4-6-14)17(12-16)15-7-9-18(23)19(24)11-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20?,21+/m1/s1
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 34.7n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130351
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H32F2N2O3/c1-34-25-14-15-26(34)28(30(35)36-17-16-19-2-12-24(33)13-3-19)27(18-25)37-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18,33H2,1H3/t25?,26?,27-,28+/m0/s1
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 36.7n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130341
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2NO3/c1-33-25-15-16-26(33)28(30(34)35-18-17-20-5-3-2-4-6-20)27(19-25)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26?,27-,28+/m0/s1
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 36.7n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130345
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)c(I)c1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2IN2O3/c1-35-23-11-13-26(35)28(30(36)37-15-14-18-2-12-25(34)24(33)16-18)27(17-23)38-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17,34H2,1H3/t23?,26?,27-,28+/m0/s1
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 42.3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130346
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24?,25?,26-,27+/m0/s1
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 48.4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130353
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H30F2N2O5/c1-33-25-14-15-26(33)28(30(35)38-17-16-19-2-12-24(13-3-19)34(36)37)27(18-25)39-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18H2,1H3/t25?,26?,27-,28+/m0/s1
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 97.7n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130343
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:13:12:21:8.9,THB:4:6:21:8.9|
Show InChI InChI=1S/C18H23Cl2NO2/c1-10(2)23-18(22)17-13(9-12-5-7-16(17)21(12)3)11-4-6-14(19)15(20)8-11/h4,6,8,10,12-13,16-17H,5,7,9H2,1-3H3/t12?,13-,16?,17+/m1/s1
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 100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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 100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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 100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130342
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:12:11:20:7.8,THB:3:5:20:7.8|
Show InChI InChI=1S/C17H21Cl2NO2/c1-3-22-17(21)16-12(9-11-5-7-15(16)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15-16H,3,5,7,9H2,1-2H3/t11?,12-,15?,16+/m1/s1
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 100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130344
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C22H23Cl2NO2/c1-25-16-8-10-20(25)21(22(26)27-13-14-5-3-2-4-6-14)17(12-16)15-7-9-18(23)19(24)11-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20?,21+/m1/s1
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 100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50059486
PNG
((2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
Show InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19?,20-,21+/m0/s1
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 133n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50130351
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H32F2N2O3/c1-34-25-14-15-26(34)28(30(35)36-17-16-19-2-12-24(33)13-3-19)27(18-25)37-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18,33H2,1H3/t25?,26?,27-,28+/m0/s1
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 263n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50059486
PNG
((2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
Show InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19?,20-,21+/m0/s1
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 269n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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 285n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50130341
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2NO3/c1-33-25-15-16-26(33)28(30(34)35-18-17-20-5-3-2-4-6-20)27(19-25)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26?,27-,28+/m0/s1
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 354n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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 610n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50130348
PNG
((2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-met...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
Show InChI InChI=1S/C24H27F2NO3/c1-3-29-24(28)22-20-13-12-19(27(20)2)14-21(22)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20?,21-,22+/m0/s1
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 629n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50130340
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
Show InChI InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21?,22-,23+/m0/s1
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 642n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50059486
PNG
((2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
Show InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19?,20-,21+/m0/s1
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 690n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50130341
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2NO3/c1-33-25-15-16-26(33)28(30(34)35-18-17-20-5-3-2-4-6-20)27(19-25)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26?,27-,28+/m0/s1
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 1.03E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50130351
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H32F2N2O3/c1-34-25-14-15-26(34)28(30(35)36-17-16-19-2-12-24(33)13-3-19)27(18-25)37-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18,33H2,1H3/t25?,26?,27-,28+/m0/s1
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 1.34E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50130351
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H32F2N2O3/c1-34-25-14-15-26(34)28(30(35)36-17-16-19-2-12-24(33)13-3-19)27(18-25)37-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18,33H2,1H3/t25?,26?,27-,28+/m0/s1
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 1.50E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50130348
PNG
((2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-met...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
Show InChI InChI=1S/C24H27F2NO3/c1-3-29-24(28)22-20-13-12-19(27(20)2)14-21(22)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20?,21-,22+/m0/s1
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 1.85E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50130348
PNG
((2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-met...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
Show InChI InChI=1S/C24H27F2NO3/c1-3-29-24(28)22-20-13-12-19(27(20)2)14-21(22)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20?,21-,22+/m0/s1
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 1.89E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50130346
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24?,25?,26-,27+/m0/s1
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 2.04E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50130346
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24?,25?,26-,27+/m0/s1
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 2.23E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50130340
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
Show InChI InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21?,22-,23+/m0/s1
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 2.68E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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 3.14E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50130341
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2NO3/c1-33-25-15-16-26(33)28(30(34)35-18-17-20-5-3-2-4-6-20)27(19-25)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26?,27-,28+/m0/s1
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 3.16E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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 3.26E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50130346
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24?,25?,26-,27+/m0/s1
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 4.38E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50130340
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
Show InChI InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21?,22-,23+/m0/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50101075
PNG
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50059486
PNG
((2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
Show InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19?,20-,21+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130348
PNG
((2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-met...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
Show InChI InChI=1S/C24H27F2NO3/c1-3-29-24(28)22-20-13-12-19(27(20)2)14-21(22)30-23(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-23H,3,12-14H2,1-2H3/t19?,20?,21-,22+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130342
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:12:11:20:7.8,THB:3:5:20:7.8|
Show InChI InChI=1S/C17H21Cl2NO2/c1-3-22-17(21)16-12(9-11-5-7-15(16)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15-16H,3,5,7,9H2,1-2H3/t11?,12-,15?,16+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130346
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C29H29F2NO3/c1-32-24-15-16-25(32)27(29(33)34-18-19-5-3-2-4-6-19)26(17-24)35-28(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h2-14,24-28H,15-18H2,1H3/t24?,25?,26-,27+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130341
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H31F2NO3/c1-33-25-15-16-26(33)28(30(34)35-18-17-20-5-3-2-4-6-20)27(19-25)36-29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22/h2-14,25-29H,15-19H2,1H3/t25?,26?,27-,28+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130343
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |TLB:13:12:21:8.9,THB:4:6:21:8.9|
Show InChI InChI=1S/C18H23Cl2NO2/c1-10(2)23-18(22)17-13(9-12-5-7-16(17)21(12)3)11-4-6-14(19)15(20)8-11/h4,6,8,10,12-13,16-17H,5,7,9H2,1-3H3/t12?,13-,16?,17+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130353
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H30F2N2O5/c1-33-25-14-15-26(33)28(30(35)38-17-16-19-2-12-24(13-3-19)34(36)37)27(18-25)39-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18H2,1H3/t25?,26?,27-,28+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130340
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
Show InChI InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)23-21-13-12-20(28(21)3)14-22(23)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21?,22-,23+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130351
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H32F2N2O3/c1-34-25-14-15-26(34)28(30(35)36-17-16-19-2-12-24(33)13-3-19)27(18-25)37-29(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h2-13,25-29H,14-18,33H2,1H3/t25?,26?,27-,28+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
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n/an/a 13.8n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130350
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C23H23Cl2IN4O2/c1-30-15-4-7-21(30)22(16(12-15)14-3-5-17(24)18(25)11-14)23(31)32-9-8-13-2-6-20(28-29-27)19(26)10-13/h2-3,5-6,10-11,15-16,21-22H,4,7-9,12H2,1H3/t15?,16-,21?,22+/m1/s1
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n/an/a 14.5n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130344
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1 |TLB:17:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C22H23Cl2NO2/c1-25-16-8-10-20(25)21(22(26)27-13-14-5-3-2-4-6-14)17(12-16)15-7-9-18(23)19(24)11-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20?,21+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130349
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C30H29F2IN4O3/c1-37-23-11-13-26(37)28(30(38)39-15-14-18-2-12-25(35-36-34)24(33)16-18)27(17-23)40-29(19-3-7-21(31)8-4-19)20-5-9-22(32)10-6-20/h2-10,12,16,23,26-29H,11,13-15,17H2,1H3/t23?,26?,27-,28+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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n/an/a 236n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50130352
PNG
(3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-b...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(cc1)N=C=S |TLB:25:6:1:4.3,THB:9:7:1:4.3|
Show InChI InChI=1S/C31H30F2N2O3S/c1-35-26-14-15-27(35)29(31(36)37-17-16-20-2-12-25(13-3-20)34-19-39)28(18-26)38-30(21-4-8-23(32)9-5-21)22-6-10-24(33)11-7-22/h2-13,26-30H,14-18H2,1H3/t26?,27?,28-,29+/m0/s1
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n/an/a 537n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined

J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%