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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'mccarty' and Initial = 'dr'   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50008413
PNG
(8-(1-Methyl-2-phenyl-ethyl)-1,3-dipropyl-3,7-dihyd...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H](C)Cc1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m1/s1
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6.90n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043209
PNG
(8-(1-Phenyl-propyl)-1,3-dipropyl-3,9-dihydro-purin...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H](CC)c1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)/t15-/m1/s1
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23.2n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043214
PNG
(8-(1-Phenyl-ethyl)-1,3-dipropyl-3,9-dihydro-purine...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H](C)c1ccccc1
Show InChI InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m1/s1
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25.3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011216
PNG
(1-Methyl-8-(1-methyl-2-phenyl-ethyl)-1,3-dipropyl-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C(C)Cc1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)
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32.6n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50011222
PNG
(8-(1-Phenyl-propyl)-1,3-dipropyl-3,7-dihydro-purin...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C(CC)c1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)
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33.5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043212
PNG
(8-(1-Phenyl-ethyl)-1,3-dipropyl-3,9-dihydro-purine...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C(C)c1ccccc1
Show InChI InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)
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49.4n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043210
PNG
(8-(1-Methyl-2-phenyl-ethyl)-1,3-dipropyl-3,9-dihyd...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@@H](C)Cc1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m0/s1
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60.7n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50005376
PNG
(8-Indan-2-yl-1,3-dipropyl-3,7-dihydro-purine-2,6-d...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C20H24N4O2/c1-3-9-23-18-16(19(25)24(10-4-2)20(23)26)21-17(22-18)15-11-13-7-5-6-8-14(13)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,22)
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64.3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043208
PNG
(8-(1-Benzyl-butyl)-1,3-dipropyl-3,9-dihydro-purine...)
Show SMILES CCCC(Cc1ccccc1)c1nc2c([nH]1)n(CCC)c(=O)n(CCC)c2=O
Show InChI InChI=1S/C22H30N4O2/c1-4-10-17(15-16-11-8-7-9-12-16)19-23-18-20(24-19)25(13-5-2)22(28)26(14-6-3)21(18)27/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3,(H,23,24)
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73.8n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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87n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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88n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043206
PNG
(8-(2-Phenyl-propyl)-1,3-dipropyl-3,9-dihydro-purin...)
Show SMILES CCCn1c2[nH]c(CC(C)c3ccccc3)nc2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C20H26N4O2/c1-4-11-23-18-17(19(25)24(12-5-2)20(23)26)21-16(22-18)13-14(3)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)
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94.3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043213
PNG
(1,3-Dipropyl-8-(1,2,3,4-tetrahydro-naphthalen-2-yl...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C1CCc2ccccc2C1
Show InChI InChI=1S/C21H26N4O2/c1-3-11-24-19-17(20(26)25(12-4-2)21(24)27)22-18(23-19)16-10-9-14-7-5-6-8-15(14)13-16/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,23)
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94.6n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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128n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043216
PNG
(8-(1-Phenyl-propyl)-1,3-dipropyl-3,9-dihydro-purin...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@@H](CC)c1ccccc1
Show InChI InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)
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136n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043211
PNG
(8-(1-Benzyl-propyl)-1,3-dipropyl-3,9-dihydro-purin...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C(CC)Cc1ccccc1
Show InChI InChI=1S/C21H28N4O2/c1-4-12-24-19-17(20(26)25(13-5-2)21(24)27)22-18(23-19)16(6-3)14-15-10-8-7-9-11-15/h7-11,16H,4-6,12-14H2,1-3H3,(H,22,23)
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161n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043215
PNG
(8-(2-Phenyl-cyclopentyl)-1,3-dipropyl-3,9-dihydro-...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C22H28N4O2/c1-3-13-25-20-18(21(27)26(14-4-2)22(25)28)23-19(24-20)17-12-8-11-16(17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
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164n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043207
PNG
(8-(1-Phenyl-ethyl)-1,3-dipropyl-3,9-dihydro-purine...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@@H](C)c1ccccc1
Show InChI InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m0/s1
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175n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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540n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50043217
PNG
(8-(1-Hydroxymethyl-2-phenyl-ethyl)-1,3-dipropyl-3,...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C(CO)Cc1ccccc1
Show InChI InChI=1S/C20H26N4O3/c1-3-10-23-18-16(19(26)24(11-4-2)20(23)27)21-17(22-18)15(13-25)12-14-8-6-5-7-9-14/h5-9,15,25H,3-4,10-13H2,1-2H3,(H,21,22)
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1.29E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]-CHA in whole rat brain membranes at 25 degree C


J Med Chem 36: 4015-20 (1994)


BindingDB Entry DOI: 10.7270/Q23T9G92
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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2.25E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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5.30E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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6.70E+3n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 277: 968-81 (1996)


BindingDB Entry DOI: 10.7270/Q2FN14R3
More data for this
Ligand-Target Pair