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Compile Data Set for Download or QSAR

Found 1337 hits with Last Name = 'curry' and Initial = 'ma'   
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
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076602
PNG
(CHEMBL368772 | [9-(2-Bromo-4-isopropyl-phenyl)-8-c...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(c(Cl)nc12)-c1ccc(cc1Br)C(C)C |(-1.35,.74,;-1.35,-.8,;.01,-1.57,;.01,-3.11,;1.36,-3.87,;2.69,-3.1,;2.69,-1.56,;1.36,-5.41,;.03,-6.18,;.03,-7.73,;-1.3,-8.5,;1.36,-8.5,;2.71,-7.71,;4.18,-8.17,;5.07,-6.94,;6.61,-6.93,;4.16,-5.69,;2.69,-6.18,;4.65,-9.64,;3.62,-10.79,;4.11,-12.26,;5.63,-12.56,;6.66,-11.41,;6.17,-9.94,;7.26,-8.85,;6.1,-14.02,;5.09,-15.17,;7.61,-14.33,)|
Show InChI InChI=1S/C21H27BrClN5/c1-6-8-11-27(7-2)19-18-20(25-14(5)24-19)28(21(23)26-18)17-10-9-15(13(3)4)12-16(17)22/h9-10,12-13H,6-8,11H2,1-5H3
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1.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076613
PNG
(CHEMBL367253 | [9-(2-Bromo-4-isopropyl-phenyl)-8-m...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(c(OC)nc12)-c1ccc(cc1Br)C(C)C |(5.24,-4.86,;5.24,-6.4,;6.57,-7.17,;6.59,-8.71,;7.92,-9.48,;9.28,-8.71,;9.25,-7.17,;7.95,-11.02,;6.61,-11.79,;6.61,-13.33,;5.26,-14.1,;7.95,-14.1,;9.28,-13.33,;10.75,-13.8,;11.66,-12.54,;13.2,-12.54,;13.74,-13.32,;10.75,-11.3,;9.28,-11.79,;11.24,-15.24,;10.21,-16.39,;10.7,-17.86,;12.21,-18.16,;13.24,-17.02,;12.75,-15.55,;13.83,-14.45,;12.7,-19.63,;11.67,-20.78,;14.2,-19.94,)|
Show InChI InChI=1S/C22H30BrN5O/c1-7-9-12-27(8-2)20-19-21(25-15(5)24-20)28(22(26-19)29-6)18-11-10-16(14(3)4)13-17(18)23/h10-11,13-14H,7-9,12H2,1-6H3
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1.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076608
PNG
(7-(Butyl-ethyl-amino)-1,5-dimethyl-3-phenyl-1,3-di...)
Show SMILES CCCCN(CC)c1cc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(-6.64,.67,;-6.63,-.87,;-5.3,-1.64,;-5.29,-3.18,;-3.94,-3.95,;-2.61,-3.18,;-2.61,-1.64,;-3.94,-5.49,;-5.27,-6.26,;-5.27,-7.8,;-6.6,-8.57,;-3.94,-8.57,;-2.59,-7.8,;-1.12,-8.27,;-.65,-9.71,;-1.67,-10.86,;-1.18,-12.33,;.33,-12.63,;1.36,-11.49,;.87,-10.02,;1.96,-8.92,;.82,-14.1,;2.33,-14.4,;-.2,-15.24,;-.21,-7.01,;1.33,-7.01,;-1.14,-5.77,;-.67,-4.3,;-2.59,-6.26,)|
Show InChI InChI=1S/C23H31BrN4O/c1-7-9-12-27(8-2)20-13-16(5)25-22-21(20)26(6)23(29)28(22)19-11-10-17(15(3)4)14-18(19)24/h10-11,13-15H,7-9,12H2,1-6H3
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3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076905
PNG
(3-(2-Bromo-4-isopropyl-phenyl)-7-diethylamino-5-me...)
Show SMILES CCN(CC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=S)sc12 |(12.56,-9.82,;12.57,-11.35,;13.88,-12.12,;15.23,-11.35,;15.23,-9.8,;13.91,-13.66,;12.57,-14.45,;12.57,-15.97,;11.25,-16.74,;13.91,-16.74,;15.25,-15.97,;16.7,-16.44,;17.18,-17.89,;16.16,-19.04,;16.64,-20.51,;18.17,-20.8,;19.19,-19.65,;18.69,-18.2,;19.78,-17.11,;18.65,-22.27,;17.62,-23.42,;20.15,-22.59,;17.62,-15.19,;19.16,-15.19,;16.7,-13.95,;15.23,-14.43,)|
Show InChI InChI=1S/C19H23BrN4S2/c1-6-23(7-2)17-16-18(22-12(5)21-17)24(19(25)26-16)15-9-8-13(11(3)4)10-14(15)20/h8-11H,6-7H2,1-5H3
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4.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076903
PNG
(3-(2-Bromo-4-isopropyl-phenyl)-7-(cyclopropylmethy...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)sc12 |(16.46,-9.59,;15.12,-10.36,;15.13,-11.91,;13.8,-12.68,;12.46,-11.92,;12.46,-10.39,;13.22,-9.05,;11.69,-9.05,;13.8,-14.21,;12.48,-14.97,;12.48,-16.52,;11.14,-17.3,;13.8,-17.3,;15.15,-16.52,;16.62,-16.98,;17.1,-18.44,;16.08,-19.58,;16.55,-21.04,;18.06,-21.34,;19.08,-20.19,;18.59,-18.75,;19.67,-17.65,;18.54,-22.81,;17.52,-23.95,;20.06,-23.12,;17.52,-15.74,;19.05,-15.74,;16.6,-14.5,;15.13,-14.97,)|
Show InChI InChI=1S/C22H27BrN4OS/c1-5-10-26(12-15-6-7-15)20-19-21(25-14(4)24-20)27(22(28)29-19)18-9-8-16(13(2)3)11-17(18)23/h8-9,11,13,15H,5-7,10,12H2,1-4H3
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4.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401743
PNG
(CHEMBL2206526)
Show SMILES CN1CC(c2ccc(C)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C17H18FN/c1-12-7-8-13(9-17(12)18)16-11-19(2)10-14-5-3-4-6-15(14)16/h3-9,16H,10-11H2,1-2H3
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4.40n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076609
PNG
(6-(Butyl-ethyl-amino)-2,7-dimethyl-9-(2,4,6-trimet...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)n(C)c12 |(5.81,1.7,;5.81,.16,;4.48,-.61,;4.5,-2.15,;5.84,-2.91,;7.18,-2.14,;7.17,-.61,;5.85,-4.45,;4.52,-5.22,;4.52,-6.77,;3.18,-7.54,;5.85,-7.54,;7.19,-6.76,;8.66,-7.23,;9.15,-8.68,;10.64,-8.98,;11.66,-7.82,;11.13,-10.44,;10.1,-11.59,;10.59,-13.06,;8.6,-11.29,;8.12,-9.82,;6.61,-9.51,;9.57,-5.98,;11.11,-5.97,;8.65,-4.73,;9.12,-3.27,;7.19,-5.22,)|
Show InChI InChI=1S/C22H31N5O/c1-8-10-11-26(9-2)20-19-21(24-17(6)23-20)27(22(28)25(19)7)18-15(4)12-14(3)13-16(18)5/h12-13H,8-11H2,1-7H3
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4.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076902
PNG
(7-[Bis-(2-methoxy-ethyl)-amino]-5-methyl-3-(2,4,6-...)
Show SMILES COCCN(CCOC)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)sc12 |(18.84,-10.28,;17.3,-10.28,;15.96,-11.05,;15.96,-12.59,;14.63,-13.38,;13.29,-12.61,;13.29,-11.07,;12.51,-9.75,;10.97,-9.73,;14.64,-14.92,;13.31,-15.69,;13.31,-17.23,;11.97,-18,;14.64,-18,;15.99,-17.23,;17.45,-17.69,;17.93,-19.15,;19.44,-19.45,;20.45,-18.3,;19.92,-20.9,;18.9,-22.07,;19.39,-23.53,;17.39,-21.76,;16.91,-20.29,;15.4,-19.97,;18.36,-16.44,;19.9,-16.44,;17.43,-15.19,;15.98,-15.69,)|
Show InChI InChI=1S/C21H28N4O3S/c1-13-11-14(2)17(15(3)12-13)25-20-18(29-21(25)26)19(22-16(4)23-20)24(7-9-27-5)8-10-28-6/h11-12H,7-10H2,1-6H3
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5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401732
PNG
(CHEMBL2206507)
Show SMILES CN1CC(c2cccc(Cl)c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H18ClN/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13/h3-9,17H,10-11H2,1-2H3
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5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076619
PNG
(9-(2-Bromo-4-isopropyl-phenyl)-6-(butyl-ethyl-amin...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(4.5,1.47,;3.17,2.22,;1.83,1.45,;.48,2.21,;-.83,1.44,;-2.18,2.21,;-3.51,1.42,;-.83,-.1,;-2.16,-.86,;-2.16,-2.41,;-3.5,-3.18,;-.83,-3.18,;.51,-2.41,;1.98,-2.86,;2.47,-4.33,;1.44,-5.45,;1.95,-6.94,;3.46,-7.22,;4.48,-6.07,;3.98,-4.61,;5,-3.46,;3.94,-8.7,;2.95,-9.85,;5.45,-8.99,;2.88,-1.61,;4.42,-1.59,;1.96,-.38,;2.71,.96,;.5,-.86,)|
Show InChI InChI=1S/C22H30BrN5O/c1-7-9-12-27(8-2)20-19-21(25-15(5)24-20)28(22(29)26(19)6)18-11-10-16(14(3)4)13-17(18)23/h10-11,13-14H,7-9,12H2,1-6H3
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5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076616
PNG
(9-(2-Bromo-4-isopropyl-phenyl)-6-(cyclopropylmethy...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(8.08,-1.62,;6.75,-2.41,;6.77,-3.95,;5.44,-4.72,;4.09,-3.95,;2.76,-4.72,;1.24,-4.74,;2.01,-6.07,;5.44,-6.26,;4.11,-7.03,;4.11,-8.57,;2.78,-9.34,;5.44,-9.34,;6.8,-8.57,;8.27,-9.04,;8.75,-10.5,;7.72,-11.64,;8.2,-13.1,;9.71,-13.42,;10.74,-12.26,;10.25,-10.8,;11.27,-9.64,;10.2,-14.87,;9.18,-16.03,;11.71,-15.19,;9.17,-7.78,;10.71,-7.78,;8.24,-6.54,;8.71,-5.07,;6.79,-7.03,)|
Show InChI InChI=1S/C23H30BrN5O/c1-6-11-28(13-16-7-8-16)21-20-22(26-15(4)25-21)29(23(30)27(20)5)19-10-9-17(14(2)3)12-18(19)24/h9-10,12,14,16H,6-8,11,13H2,1-5H3
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5.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401731
PNG
(CHEMBL2206508)
Show SMILES CN1CC(c2cc(F)cc(F)c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H17F2N/c1-11-3-4-16-13(5-11)9-20(2)10-17(16)12-6-14(18)8-15(19)7-12/h3-8,17H,9-10H2,1-2H3
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5.80n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5.97n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076624
PNG
(6-(Cyclopropylmethyl-propyl-amino)-2,7-dimethyl-9-...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)n(C)c12 |(3.16,.16,;4.49,-.61,;4.5,-2.15,;5.84,-2.92,;7.19,-2.15,;7.17,-.61,;7.94,.72,;6.4,.72,;5.86,-4.46,;4.53,-5.23,;4.53,-6.77,;3.18,-7.54,;5.86,-7.54,;7.19,-6.77,;8.66,-7.23,;9.15,-8.69,;10.65,-8.99,;11.67,-7.82,;11.14,-10.45,;10.11,-11.6,;10.6,-13.07,;8.61,-11.3,;8.13,-9.83,;6.61,-9.52,;9.57,-5.98,;11.11,-5.97,;8.66,-4.74,;9.12,-3.27,;7.19,-5.23,)|
Show InChI InChI=1S/C23H31N5O/c1-7-10-27(13-18-8-9-18)21-20-22(25-17(5)24-21)28(23(29)26(20)6)19-15(3)11-14(2)12-16(19)4/h11-12,18H,7-10,13H2,1-6H3
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6.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50401730
PNG
(CHEMBL2206509)
Show SMILES CN1C[C@@H](c2ccc(F)cc2)c2ccc(C)cc2C1 |r|
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076899
PNG
(7-[Bis-(2-methoxy-ethyl)-amino]-3-(2-bromo-4-isopr...)
Show SMILES COCCN(CCOC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=S)sc12 |(18.56,-10.19,;17.24,-9.42,;15.9,-10.19,;15.9,-11.74,;14.58,-12.51,;13.24,-11.74,;13.24,-10.22,;11.9,-9.45,;10.57,-10.22,;14.59,-14.04,;13.26,-14.83,;13.26,-16.37,;11.93,-17.14,;14.59,-17.14,;15.93,-16.35,;17.4,-16.83,;17.88,-18.27,;16.85,-19.43,;17.33,-20.89,;18.85,-21.19,;19.88,-20.04,;19.38,-18.59,;20.47,-17.49,;19.33,-22.66,;18.31,-23.81,;20.84,-22.97,;18.31,-15.57,;19.84,-15.57,;17.38,-14.33,;15.92,-14.81,)|
Show InChI InChI=1S/C21H27BrN4O2S2/c1-13(2)15-6-7-17(16(22)12-15)26-20-18(30-21(26)29)19(23-14(3)24-20)25(8-10-27-4)9-11-28-5/h6-7,12-13H,8-11H2,1-5H3
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6.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401730
PNG
(CHEMBL2206509)
Show SMILES CN1C[C@@H](c2ccc(F)cc2)c2ccc(C)cc2C1 |r|
Show InChI InChI=1S/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3/t17-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401744
PNG
(CHEMBL2206525)
Show SMILES CN1CC(c2ccc(Cl)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C16H15ClFN/c1-19-9-12-4-2-3-5-13(12)14(10-19)11-6-7-15(17)16(18)8-11/h2-8,14H,9-10H2,1H3
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7.20n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401737
PNG
(CHEMBL2206532)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1cccc(C)c1
Show InChI InChI=1S/C18H21NO/c1-13-5-4-6-14(9-13)18-12-19(2)11-15-10-16(20-3)7-8-17(15)18/h4-10,18H,11-12H2,1-3H3
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7.30n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076615
PNG
(9-(2-Bromo-4-isopropyl-phenyl)-6-dipropylamino-2,7...)
Show SMILES CCCN(CCC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(2.75,-1.64,;4.09,-2.41,;4.09,-3.95,;5.44,-4.72,;6.77,-3.95,;6.75,-2.41,;8.08,-1.62,;5.44,-6.26,;4.11,-7.03,;4.11,-8.57,;2.78,-9.34,;5.44,-9.34,;6.8,-8.57,;8.27,-9.04,;8.75,-10.5,;7.72,-11.64,;8.2,-13.1,;9.71,-13.42,;10.74,-12.26,;10.25,-10.8,;11.27,-9.64,;10.2,-14.87,;11.71,-15.19,;9.18,-16.03,;9.17,-7.78,;10.71,-7.78,;8.24,-6.54,;8.71,-5.07,;6.79,-7.03,)|
Show InChI InChI=1S/C22H30BrN5O/c1-7-11-27(12-8-2)20-19-21(25-15(5)24-20)28(22(29)26(19)6)18-10-9-16(14(3)4)13-17(18)23/h9-10,13-14H,7-8,11-12H2,1-6H3
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7.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076906
PNG
(7-[Bis-(2-methoxy-ethyl)-amino]-5-methyl-3-(2,4,6-...)
Show SMILES COCCN(CCOC)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=S)sc12 |(18.84,-10.28,;17.3,-10.28,;15.96,-11.05,;15.96,-12.59,;14.63,-13.38,;13.29,-12.61,;13.29,-11.07,;12.51,-9.75,;10.97,-9.73,;14.64,-14.92,;13.31,-15.69,;13.31,-17.23,;11.97,-18,;14.64,-18,;15.99,-17.23,;17.45,-17.69,;17.93,-19.15,;19.44,-19.45,;20.45,-18.3,;19.92,-20.9,;18.9,-22.07,;19.39,-23.53,;17.39,-21.76,;16.91,-20.29,;15.4,-19.97,;18.36,-16.44,;19.9,-16.44,;17.43,-15.19,;15.98,-15.69,)|
Show InChI InChI=1S/C21H28N4O2S2/c1-13-11-14(2)17(15(3)12-13)25-20-18(29-21(25)28)19(22-16(4)23-20)24(7-9-26-5)8-10-27-6/h11-12H,7-10H2,1-6H3
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8.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401738
PNG
(CHEMBL2206531)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C17H17F2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
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9n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076901
PNG
(7-Diethylamino-5-methyl-3-(2,4,6-trimethyl-phenyl)...)
Show SMILES CCN(CC)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=S)sc12 |(15.45,-10.38,;15.46,-11.93,;14.11,-12.7,;12.79,-11.93,;12.79,-10.39,;14.11,-14.24,;12.8,-15.01,;12.8,-16.55,;11.45,-17.32,;14.11,-17.32,;15.46,-16.55,;16.93,-17.02,;17.41,-18.47,;18.92,-18.78,;19.93,-17.63,;19.4,-20.23,;18.37,-21.39,;18.88,-22.85,;16.87,-21.07,;16.39,-19.62,;14.88,-19.3,;17.83,-15.77,;19.37,-15.77,;16.92,-14.53,;15.46,-15.01,)|
Show InChI InChI=1S/C19H24N4S2/c1-7-22(8-2)17-16-18(21-14(6)20-17)23(19(24)25-16)15-12(4)9-11(3)10-13(15)5/h9-10H,7-8H2,1-6H3
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9.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076900
PNG
(3-(2-Bromo-4-isopropyl-phenyl)-7-diethylamino-5-me...)
Show SMILES CCN(CC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)sc12 |(12.56,-9.82,;12.57,-11.35,;13.88,-12.12,;15.23,-11.35,;15.23,-9.8,;13.91,-13.66,;12.57,-14.45,;12.57,-15.97,;11.25,-16.74,;13.91,-16.74,;15.25,-15.97,;16.7,-16.44,;17.18,-17.89,;16.16,-19.04,;16.64,-20.51,;18.17,-20.8,;19.19,-19.65,;18.69,-18.2,;19.78,-17.11,;18.65,-22.27,;17.62,-23.42,;20.15,-22.59,;17.62,-15.19,;19.16,-15.19,;16.7,-13.95,;15.23,-14.43,)|
Show InChI InChI=1S/C19H23BrN4OS/c1-6-23(7-2)17-16-18(22-12(5)21-17)24(19(25)26-16)15-9-8-13(11(3)4)10-14(15)20/h8-11H,6-7H2,1-5H3
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9.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50401740
PNG
(CHEMBL2206529)
Show SMILES CN1CC(c2ccc(C)cc2)c2cccc(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-7-9-15(10-8-13)18-12-19(3)11-17-14(2)5-4-6-16(17)18/h4-10,18H,11-12H2,1-3H3
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10.6n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076623
PNG
(9-(2-Bromo-4-isopropyl-phenyl)-6-[cyclopropylmethy...)
Show SMILES COCCN(CC1CC1)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(.52,2.98,;.52,1.44,;1.87,.67,;1.87,-.87,;3.22,-1.63,;4.56,-.86,;4.55,.68,;5.32,2.01,;3.78,2.01,;3.23,-3.17,;1.9,-3.94,;1.9,-5.49,;.56,-6.26,;3.23,-6.26,;4.56,-5.48,;6.04,-5.95,;6.52,-7.4,;5.49,-8.55,;5.98,-10.02,;7.49,-10.32,;8.52,-9.17,;8.03,-7.71,;9.04,-6.56,;7.98,-11.79,;9.48,-12.09,;6.95,-12.93,;6.94,-4.7,;8.48,-4.69,;6.03,-3.45,;6.49,-1.99,;4.56,-3.94,)|
Show InChI InChI=1S/C23H30BrN5O2/c1-14(2)17-8-9-19(18(24)12-17)29-22-20(27(4)23(29)30)21(25-15(3)26-22)28(10-11-31-5)13-16-6-7-16/h8-9,12,14,16H,6-7,10-11,13H2,1-5H3
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12n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401716
PNG
(CHEMBL2206524)
Show SMILES CN1CC(c2ccc(F)c(F)c2)c2ccccc2C1
Show InChI InChI=1S/C16H15F2N/c1-19-9-12-4-2-3-5-13(12)14(10-19)11-6-7-15(17)16(18)8-11/h2-8,14H,9-10H2,1H3
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12.3n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076897
PNG
(7-(Cyclopropylmethyl-propyl-amino)-5-methyl-3-(2,4...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=S)sc12 |(16.68,-10.17,;15.34,-10.93,;15.36,-12.48,;14.02,-13.25,;12.68,-12.49,;12.68,-10.96,;13.43,-9.63,;11.91,-9.63,;14.02,-14.78,;12.7,-15.57,;12.7,-17.11,;11.37,-17.87,;14.02,-17.87,;15.36,-17.1,;16.82,-17.55,;17.32,-19.02,;18.81,-19.32,;19.81,-18.16,;19.3,-20.77,;18.27,-21.91,;18.76,-23.38,;16.76,-21.62,;16.28,-20.16,;14.78,-19.84,;17.73,-16.31,;19.27,-16.3,;16.82,-15.07,;15.36,-15.55,)|
Show InChI InChI=1S/C22H28N4S2/c1-6-9-25(12-17-7-8-17)20-19-21(24-16(5)23-20)26(22(27)28-19)18-14(3)10-13(2)11-15(18)4/h10-11,17H,6-9,12H2,1-5H3
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13n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401735
PNG
(CHEMBL2206534)
Show SMILES CN1CC(c2ccc(F)c(F)c2)c2ccc(O)cc2C1
Show InChI InChI=1S/C16H15F2NO/c1-19-8-11-6-12(20)3-4-13(11)14(9-19)10-2-5-15(17)16(18)7-10/h2-7,14,20H,8-9H2,1H3
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13n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076893
PNG
(3-(2-Bromo-4-isopropyl-phenyl)-7-(cyclopropylmethy...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=S)sc12 |(16.46,-9.59,;15.12,-10.36,;15.13,-11.91,;13.8,-12.68,;12.46,-11.92,;12.46,-10.39,;13.22,-9.05,;11.69,-9.05,;13.8,-14.21,;12.48,-14.99,;12.48,-16.52,;11.14,-17.3,;13.8,-17.3,;15.15,-16.52,;16.62,-16.98,;17.1,-18.44,;16.08,-19.58,;16.55,-21.04,;18.06,-21.34,;19.08,-20.19,;18.59,-18.75,;19.67,-17.65,;18.54,-22.81,;17.52,-23.95,;20.06,-23.12,;17.52,-15.74,;19.05,-15.73,;16.6,-14.5,;15.13,-14.97,)|
Show InChI InChI=1S/C22H27BrN4S2/c1-5-10-26(12-15-6-7-15)20-19-21(25-14(4)24-20)27(22(28)29-19)18-9-8-16(13(2)3)11-17(18)23/h8-9,11,13,15H,5-7,10,12H2,1-4H3
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13n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401742
PNG
(CHEMBL2206527)
Show SMILES CN1CC(c2ccc(F)c(C)c2)c2ccccc2C1
Show InChI InChI=1S/C17H18FN/c1-12-9-13(7-8-17(12)18)16-11-19(2)10-14-5-3-4-6-15(14)16/h3-9,16H,10-11H2,1-2H3
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13.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401733
PNG
(CHEMBL2206536)
Show SMILES CN1CC(c2ccc(F)c(F)c2)c2ccc(C)cc2C1
Show InChI InChI=1S/C17H17F2N/c1-11-3-5-14-13(7-11)9-20(2)10-15(14)12-4-6-16(18)17(19)8-12/h3-8,15H,9-10H2,1-2H3
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14n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401734
PNG
(CHEMBL2206535)
Show SMILES CN1CC(c2ccc(C)cc2)c2ccc(C)cc2C1
Show InChI InChI=1S/C18H21N/c1-13-4-7-15(8-5-13)18-12-19(3)11-16-10-14(2)6-9-17(16)18/h4-10,18H,11-12H2,1-3H3
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15n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076894
PNG
(7-[Bis-(2-methoxy-ethyl)-amino]-3-(2-bromo-4-isopr...)
Show SMILES COCCN(CCOC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)sc12 |(18.56,-10.19,;17.24,-9.42,;15.9,-10.19,;15.9,-11.74,;14.58,-12.51,;13.24,-11.74,;13.24,-10.22,;11.9,-9.45,;10.57,-10.22,;14.59,-14.04,;13.26,-14.83,;13.26,-16.37,;11.93,-17.14,;14.59,-17.14,;15.93,-16.35,;17.4,-16.83,;17.88,-18.27,;16.85,-19.43,;17.33,-20.89,;18.85,-21.19,;19.88,-20.04,;19.38,-18.59,;20.47,-17.49,;19.33,-22.66,;18.31,-23.81,;20.84,-22.97,;18.31,-15.57,;19.84,-15.57,;17.38,-14.33,;15.92,-14.81,)|
Show InChI InChI=1S/C21H27BrN4O3S/c1-13(2)15-6-7-17(16(22)12-15)26-20-18(30-21(26)27)19(23-14(3)24-20)25(8-10-28-4)9-11-29-5/h6-7,12-13H,8-11H2,1-5H3
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076620
PNG
(9-(2-Bromo-4-isopropyl-phenyl)-6-(1-ethyl-pentylam...)
Show SMILES CCCCC(CC)Nc1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(2.57,2.29,;3.9,1.53,;3.92,-.01,;5.26,-.78,;5.26,-2.32,;3.93,-3.09,;2.6,-2.33,;6.61,-3.09,;6.61,-4.63,;5.28,-5.4,;5.28,-6.94,;3.95,-7.71,;6.61,-7.71,;7.96,-6.94,;9.43,-7.4,;9.92,-8.87,;8.89,-10.01,;9.36,-11.46,;10.88,-11.78,;11.91,-10.62,;11.42,-9.17,;12.44,-8.01,;11.37,-13.24,;12.88,-13.56,;10.34,-14.4,;10.34,-6.14,;11.88,-6.14,;9.41,-4.91,;9.88,-3.44,;7.96,-5.4,)|
Show InChI InChI=1S/C23H32BrN5O/c1-7-9-10-17(8-2)27-21-20-22(26-15(5)25-21)29(23(30)28(20)6)19-12-11-16(14(3)4)13-18(19)24/h11-14,17H,7-10H2,1-6H3,(H,25,26,27)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076892
PNG
(7-Diethylamino-5-methyl-3-(2,4,6-trimethyl-phenyl)...)
Show SMILES CCN(CC)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)sc12 |(15.45,-10.38,;15.46,-11.93,;14.11,-12.7,;12.79,-11.93,;12.79,-10.39,;14.11,-14.24,;12.8,-15.01,;12.8,-16.55,;11.45,-17.32,;14.11,-17.32,;15.46,-16.55,;16.93,-17.02,;17.41,-18.47,;18.92,-18.78,;19.93,-17.63,;19.4,-20.23,;18.37,-21.39,;18.88,-22.85,;16.87,-21.07,;16.39,-19.62,;14.88,-19.3,;17.83,-15.77,;19.37,-15.77,;16.92,-14.53,;15.46,-15.01,)|
Show InChI InChI=1S/C19H24N4OS/c1-7-22(8-2)17-16-18(21-14(6)20-17)23(19(24)25-16)15-12(4)9-11(3)10-13(15)5/h9-10H,7-8H2,1-6H3
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076898
PNG
(7-(Cyclopropylmethyl-propyl-amino)-5-methyl-3-(2,4...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)sc12 |(16.68,-10.17,;15.34,-10.93,;15.36,-12.48,;14.02,-13.25,;12.68,-12.49,;12.68,-10.96,;13.43,-9.63,;11.91,-9.63,;14.02,-14.78,;12.7,-15.57,;12.7,-17.11,;11.37,-17.87,;14.02,-17.87,;15.36,-17.1,;16.82,-17.55,;17.32,-19.02,;18.81,-19.32,;19.81,-18.16,;19.3,-20.77,;18.27,-21.91,;18.76,-23.38,;16.76,-21.62,;16.28,-20.16,;14.78,-19.84,;17.73,-16.31,;19.27,-16.3,;16.82,-15.07,;15.36,-15.55,)|
Show InChI InChI=1S/C22H28N4OS/c1-6-9-25(12-17-7-8-17)20-19-21(24-16(5)23-20)26(22(27)28-19)18-14(3)10-13(2)11-15(18)4/h10-11,17H,6-9,12H2,1-5H3
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16n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401736
PNG
(CHEMBL2206533)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc(C)c(F)c1
Show InChI InChI=1S/C18H20FNO/c1-12-4-5-13(9-18(12)19)17-11-20(2)10-14-8-15(21-3)6-7-16(14)17/h4-9,17H,10-11H2,1-3H3
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16.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076604
PNG
(6-(1-Ethyl-pentylamino)-2,7-dimethyl-9-(2,4,6-trim...)
Show SMILES CCCCC(CC)Nc1nc(C)nc2n(-c3c(C)cc(C)cc3C)c(=O)n(C)c12 |(1.82,2.47,;3.15,1.7,;3.16,.16,;4.49,-.61,;4.5,-2.15,;3.17,-2.92,;1.83,-2.15,;5.84,-2.92,;5.86,-4.46,;4.53,-5.23,;4.53,-6.77,;3.18,-7.54,;5.86,-7.54,;7.19,-6.77,;8.66,-7.23,;9.15,-8.69,;10.65,-8.99,;11.67,-7.82,;11.14,-10.45,;10.11,-11.6,;10.6,-13.07,;8.61,-11.3,;8.13,-9.83,;6.61,-9.52,;9.57,-5.98,;11.11,-5.97,;8.66,-4.74,;9.12,-3.27,;7.19,-5.23,)|
Show InChI InChI=1S/C23H33N5O/c1-8-10-11-18(9-2)26-21-20-22(25-17(6)24-21)28(23(29)27(20)7)19-15(4)12-14(3)13-16(19)5/h12-13,18H,8-11H2,1-7H3,(H,24,25,26)
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17n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401740
PNG
(CHEMBL2206529)
Show SMILES CN1CC(c2ccc(C)cc2)c2cccc(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-7-9-15(10-8-13)18-12-19(3)11-17-14(2)5-4-6-16(17)18/h4-10,18H,11-12H2,1-3H3
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19n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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20n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50401736
PNG
(CHEMBL2206533)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1ccc(C)c(F)c1
Show InChI InChI=1S/C18H20FNO/c1-12-4-5-13(9-18(12)19)17-11-20(2)10-14-8-15(21-3)6-7-16(14)17/h4-9,17H,10-11H2,1-3H3
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21.5n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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23n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076896
PNG
(3-(2-Bromo-4-isopropyl-phenyl)-7-(butyl-ethyl-amin...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=S)sc12 |(11.23,-8.67,;11.25,-10.21,;12.58,-10.98,;12.58,-12.52,;13.93,-13.28,;15.26,-12.5,;15.24,-10.94,;13.93,-14.82,;12.6,-15.59,;12.6,-17.13,;11.26,-17.9,;13.93,-17.9,;15.27,-17.13,;16.75,-17.58,;17.23,-19.06,;16.2,-20.2,;16.68,-21.65,;18.19,-21.97,;19.22,-20.81,;18.72,-19.34,;19.81,-18.25,;18.67,-23.42,;17.65,-24.57,;20.18,-23.74,;17.65,-16.33,;19.17,-16.33,;16.72,-15.1,;15.27,-15.59,)|
Show InChI InChI=1S/C21H27BrN4S2/c1-6-8-11-25(7-2)19-18-20(24-14(5)23-19)26(21(27)28-18)17-10-9-15(13(3)4)12-16(17)22/h9-10,12-13H,6-8,11H2,1-5H3
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24n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]-TYR-oCRH


Bioorg Med Chem Lett 9: 1185-8 (1999)


BindingDB Entry DOI: 10.7270/Q24M93Q4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50401717
PNG
(CHEMBL2206523)
Show SMILES CN1CC(c2ccc(Cl)cc2)c2ccccc2C1
Show InChI InChI=1S/C16H16ClN/c1-18-10-13-4-2-3-5-15(13)16(11-18)12-6-8-14(17)9-7-12/h2-9,16H,10-11H2,1H3
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25n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50401737
PNG
(CHEMBL2206532)
Show SMILES COc1ccc2C(CN(C)Cc2c1)c1cccc(C)c1
Show InChI InChI=1S/C18H21NO/c1-13-5-4-6-14(9-13)18-12-19(2)11-15-10-16(20-3)7-8-17(15)18/h4-10,18H,11-12H2,1-3H3
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25n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50076614
PNG
(6-[Benzyl-(2-methoxy-ethyl)-amino]-9-(2-bromo-4-is...)
Show SMILES COCCN(Cc1ccccc1)c1nc(C)nc2n(-c3ccc(cc3Br)C(C)C)c(=O)n(C)c12 |(.52,2.98,;.52,1.44,;1.87,.67,;1.87,-.87,;3.22,-1.63,;4.56,-.86,;4.55,.68,;3.2,1.44,;3.2,2.98,;4.53,3.75,;5.88,2.99,;5.88,1.45,;3.23,-3.17,;1.9,-3.94,;1.9,-5.49,;.56,-6.26,;3.23,-6.26,;4.56,-5.48,;6.04,-5.95,;6.52,-7.4,;5.49,-8.55,;5.98,-10.02,;7.49,-10.32,;8.52,-9.17,;8.03,-7.71,;9.04,-6.56,;7.98,-11.79,;9.48,-12.09,;6.95,-12.93,;6.94,-4.7,;8.48,-4.69,;6.03,-3.45,;6.49,-1.99,;4.56,-3.94,)|
Show InChI InChI=1S/C26H30BrN5O2/c1-17(2)20-11-12-22(21(27)15-20)32-25-23(30(4)26(32)33)24(28-18(3)29-25)31(13-14-34-5)16-19-9-7-6-8-10-19/h6-12,15,17H,13-14,16H2,1-5H3
PDB
MMDB

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26n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]-TYR-oCRH as the displaced rad...


Bioorg Med Chem Lett 9: 967-72 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GKK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50401734
PNG
(CHEMBL2206535)
Show SMILES CN1CC(c2ccc(C)cc2)c2ccc(C)cc2C1
Show InChI InChI=1S/C18H21N/c1-13-4-7-15(8-5-13)18-12-19(3)11-16-10-14(2)6-9-17(16)18/h4-10,18H,11-12H2,1-3H3
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27n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50401717
PNG
(CHEMBL2206523)
Show SMILES CN1CC(c2ccc(Cl)cc2)c2ccccc2C1
Show InChI InChI=1S/C16H16ClN/c1-18-10-13-4-2-3-5-15(13)16(11-18)12-6-8-14(17)9-7-12/h2-9,16H,10-11H2,1H3
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28n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
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