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Compile Data Set for Download or QSAR

Found 547 hits with Last Name = 'taber' and Initial = 'mt'   
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


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173710
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(cccc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-13(11)14-8-17-15-10(7-16)4-3-5-12(14)15/h3-5,8,11,13,17H,6,9H2,1-2H3/t11-,13+/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173717
PNG
(((1S,2S)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl)-N,...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173712
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1-et...)
Show SMILES CCn1cc([C@H]2C[C@@H]2CN(C)C)c2cc(ccc12)C#N
Show InChI InChI=1S/C17H21N3/c1-4-20-11-16(14-8-13(14)10-19(2)3)15-7-12(9-18)5-6-17(15)20/h5-7,11,13-14H,4,8,10H2,1-3H3/t13-,14+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50162700
PNG
(3-(3-(dimethylamino)propyl)-1H-indole-5-carbonitri...)
Show SMILES CN(C)CCCc1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C14H17N3/c1-17(2)7-3-4-12-10-16-14-6-5-11(9-15)8-13(12)14/h5-6,8,10,16H,3-4,7H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50054245
PNG
(5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''...)
Show SMILES CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells


Bioorg Med Chem Lett 15: 3870-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.117
BindingDB Entry DOI: 10.7270/Q269733T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173717
PNG
(((1S,2S)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl)-N,...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-5-11(9)13-7-16-14-4-3-10(15)6-12(13)14/h3-4,6-7,9,11,16H,5,8H2,1-2H3/t9-,11+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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2.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells


Bioorg Med Chem Lett 15: 3870-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.117
BindingDB Entry DOI: 10.7270/Q269733T
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158117
PNG
((5-{[(4-Chloro-benzyl)-(3,3,3-trifluoro-propyl)-am...)
Show SMILES FC(F)(F)CCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H15Cl4F6N3S/c22-12-3-1-11(2-4-12)9-34(6-5-20(26,27)28)10-16-18(21(29,30)31)33-19(35-16)32-17-14(24)7-13(23)8-15(17)25/h1-4,7-8H,5-6,9-10H2,(H,32,33)
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158108
PNG
((5-{[(3-Fluoro-benzyl)-(3,3,3-trifluoro-propyl)-am...)
Show SMILES Fc1cccc(CN(CCC(F)(F)F)Cc2sc(Nc3c(Cl)cc(Cl)cc3Cl)nc2C(F)(F)F)c1
Show InChI InChI=1S/C21H15Cl3F7N3S/c22-12-7-14(23)17(15(24)8-12)32-19-33-18(21(29,30)31)16(35-19)10-34(5-4-20(26,27)28)9-11-2-1-3-13(25)6-11/h1-3,6-8H,4-5,9-10H2,(H,32,33)
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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3.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells


Bioorg Med Chem Lett 15: 3870-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.117
BindingDB Entry DOI: 10.7270/Q269733T
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cel...


Bioorg Med Chem Lett 13: 3997-4000 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2GJW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50162708
PNG
(3-(5-fluoro-1H-indol-3-yl)-N,N-dimethylpropan-1-am...)
Show SMILES CN(C)CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-16(2)7-3-4-10-9-15-13-6-5-11(14)8-12(10)13/h5-6,8-9,15H,3-4,7H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319849
PNG
(CHEMBL1083921 | N-((2-chloro-1-(2-chloro-4,6-dimet...)
Show SMILES CCCN(CC1CC1)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1Cl)C(F)(F)F |(10.57,-13.82,;10.58,-15.36,;9.26,-16.14,;9.27,-17.68,;10.61,-18.44,;11.94,-17.66,;13.47,-17.64,;12.69,-16.32,;7.94,-18.46,;7.95,-20.01,;7.01,-21.24,;7.9,-22.51,;9.38,-22.06,;10.84,-22.57,;11.77,-21.33,;13.31,-21.36,;10.89,-20.07,;9.41,-20.52,;11.61,-23.9,;10.83,-25.23,;9.29,-25.22,;11.59,-26.57,;13.13,-26.57,;13.9,-27.91,;13.91,-25.23,;13.14,-23.9,;13.91,-22.57,;5.47,-21.21,;4.67,-22.52,;4.73,-19.86,;3.93,-21.2,)|
Show InChI InChI=1S/C22H25Cl2F3N4/c1-4-7-29(10-15-5-6-15)11-17-20(22(25,26)27)28-21-30(17)12-18(24)31(21)19-14(3)8-13(2)9-16(19)23/h8-9,12,15H,4-7,10-11H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319896
PNG
(CHEMBL1084999 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCCN(CC=C)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F |(37.74,-27.89,;36.2,-27.87,;35.41,-29.19,;33.87,-29.17,;33.12,-27.83,;31.58,-27.8,;30.83,-26.46,;33.08,-30.49,;33.53,-31.97,;32.59,-33.2,;33.47,-34.47,;34.95,-34.02,;36.42,-34.53,;37.35,-33.3,;38.89,-33.33,;36.47,-32.03,;34.98,-32.48,;37.18,-35.87,;38.71,-35.86,;39.48,-34.53,;39.48,-37.19,;38.71,-38.53,;39.47,-39.87,;37.16,-38.53,;36.4,-37.19,;34.86,-37.18,;31.05,-33.17,;30.3,-31.82,;30.25,-34.49,;29.5,-33.16,)|
Show InChI InChI=1S/C22H26ClF3N4/c1-6-8-28(9-7-2)12-17-20(22(24,25)26)27-21-29(17)13-18(23)30(21)19-15(4)10-14(3)11-16(19)5/h6,10-11,13H,1,7-9,12H2,2-5H3
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4.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158134
PNG
((5-{[(4-Fluoro-benzyl)-(3,3,3-trifluoro-propyl)-am...)
Show SMILES Fc1ccc(CN(CCC(F)(F)F)Cc2sc(Nc3c(Cl)cc(Cl)cc3Cl)nc2C(F)(F)F)cc1
Show InChI InChI=1S/C21H15Cl3F7N3S/c22-12-7-14(23)17(15(24)8-12)32-19-33-18(21(29,30)31)16(35-19)10-34(6-5-20(26,27)28)9-11-1-3-13(25)4-2-11/h1-4,7-8H,5-6,9-10H2,(H,32,33)
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319906
PNG
(CHEMBL1083933 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1c(Cl)cn2c(CN(CC3CC3)CC(F)(F)F)c(nc12)C(F)(F)F |(13.95,-9.34,;13.19,-8.01,;13.96,-6.67,;13.19,-5.34,;13.96,-4,;11.66,-5.34,;10.88,-6.67,;9.34,-6.66,;11.65,-8,;10.9,-4,;11.83,-2.77,;13.37,-2.8,;10.95,-1.51,;9.47,-1.95,;8.01,-1.44,;7.56,.03,;8.35,1.36,;7.6,2.7,;8.39,4.02,;9.74,4.77,;8.41,5.56,;9.89,1.34,;10.68,2.66,;12.22,2.64,;9.93,4,;11.44,4,;7.07,-2.67,;7.95,-3.94,;9.43,-3.5,;5.53,-2.64,;4.79,-1.29,;4.73,-3.96,;3.98,-2.63,)|
Show InChI InChI=1S/C22H23ClF6N4/c1-12-6-13(2)18(14(3)7-12)33-17(23)10-32-16(19(22(27,28)29)30-20(32)33)9-31(8-15-4-5-15)11-21(24,25)26/h6-7,10,15H,4-5,8-9,11H2,1-3H3
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5.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319893
PNG
(CHEMBL1083952 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCCN(CC1CCC1)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F |(25.09,-41.84,;23.55,-41.82,;22.77,-43.15,;21.23,-43.12,;20.47,-41.78,;18.93,-41.76,;17.87,-40.66,;16.76,-41.73,;17.84,-42.83,;20.44,-44.45,;20.88,-45.92,;19.94,-47.16,;20.82,-48.43,;22.3,-47.98,;23.77,-48.48,;24.7,-47.25,;26.24,-47.28,;23.82,-45.99,;22.34,-46.43,;24.53,-49.82,;26.06,-49.82,;26.83,-48.48,;26.83,-51.15,;26.06,-52.49,;26.83,-53.82,;24.52,-52.48,;23.75,-51.15,;22.21,-51.14,;18.4,-47.12,;17.66,-45.77,;17.6,-48.44,;16.85,-47.11,)|
Show InChI InChI=1S/C24H30ClF3N4/c1-5-9-30(12-18-7-6-8-18)13-19-22(24(26,27)28)29-23-31(19)14-20(25)32(23)21-16(3)10-15(2)11-17(21)4/h10-11,14,18H,5-9,12-13H2,1-4H3
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5.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173706
PNG
(3-((1R,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203626
PNG
(CHEMBL247557 | [8-(2-chloro-4,6-dimethyl-phenyl)-2...)
Show SMILES CCCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 |(3.16,-28.04,;4.15,-29.22,;5.67,-28.95,;6.66,-30.13,;8.18,-29.86,;8.7,-28.41,;7.71,-27.23,;8.24,-25.78,;7.25,-24.61,;5.73,-24.88,;5.21,-26.33,;6.2,-27.51,;6.14,-31.58,;7.13,-32.75,;6.76,-34.25,;5.33,-34.83,;8.07,-35.06,;9.24,-34.07,;10.78,-33.96,;11.77,-35.15,;13.28,-34.88,;13.8,-33.43,;14.27,-36.05,;13.75,-37.5,;14.74,-38.68,;12.23,-37.77,;11.24,-36.59,;9.72,-36.85,;11.16,-32.48,;12.53,-31.75,;12.58,-30.21,;11.26,-29.38,;9.9,-30.11,;9.85,-31.65,;8.67,-32.64,)|
Show InChI InChI=1S/C29H32ClN5/c1-5-15-33(16-13-23-10-7-6-8-11-23)19-26-22(4)32-29-34(26)25-12-9-14-31-28(25)35(29)27-21(3)17-20(2)18-24(27)30/h6-12,14,17-18H,5,13,15-16,19H2,1-4H3
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5.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319869
PNG
(CHEMBL1086504 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCN(CCc1ccccc1)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F |(32.64,-10.29,;31.85,-11.62,;32.6,-12.96,;34.14,-12.99,;34.89,-14.34,;36.43,-14.37,;37.16,-15.72,;38.7,-15.75,;39.5,-14.43,;38.75,-13.08,;37.21,-13.06,;31.82,-14.28,;32.26,-15.76,;31.32,-16.99,;32.2,-18.26,;33.68,-17.82,;35.15,-18.32,;36.08,-17.09,;37.62,-17.12,;35.2,-15.82,;33.72,-16.27,;35.91,-19.66,;37.44,-19.66,;38.21,-18.32,;38.21,-20.99,;37.44,-22.33,;38.21,-23.66,;35.9,-22.32,;35.13,-20.98,;33.59,-20.98,;29.78,-16.96,;29.04,-15.61,;28.98,-18.28,;28.23,-16.95,)|
Show InChI InChI=1S/C26H28ClF3N4/c1-5-32(12-11-20-9-7-6-8-10-20)15-21-24(26(28,29)30)31-25-33(21)16-22(27)34(25)23-18(3)13-17(2)14-19(23)4/h6-10,13-14,16H,5,11-12,15H2,1-4H3
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203611
PNG
(CHEMBL393044 | [8-(2-chloro-4,6-dimethyl-phenyl)-2...)
Show SMILES CCCN(CC1CCC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 |(16.3,-32.74,;17.29,-33.92,;18.81,-33.65,;19.8,-34.83,;21.32,-34.56,;21.84,-33.11,;23.23,-32.46,;22.58,-31.07,;21.19,-31.72,;19.28,-36.27,;20.27,-37.45,;19.9,-38.95,;18.47,-39.53,;21.21,-39.76,;22.39,-38.77,;23.93,-38.66,;24.92,-39.84,;26.42,-39.57,;26.94,-38.13,;27.41,-40.75,;26.89,-42.2,;27.88,-43.38,;25.37,-42.47,;24.38,-41.29,;22.86,-41.55,;24.3,-37.18,;25.67,-36.45,;25.73,-34.9,;24.41,-34.08,;23.04,-34.81,;22.99,-36.35,;21.81,-37.34,)|
Show InChI InChI=1S/C26H32ClN5/c1-5-12-30(15-20-8-6-9-20)16-23-19(4)29-26-31(23)22-10-7-11-28-25(22)32(26)24-18(3)13-17(2)14-21(24)27/h7,10-11,13-14,20H,5-6,8-9,12,15-16H2,1-4H3
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6n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158123
PNG
((5-{[Benzyl-(3,3,3-trifluoro-propyl)-amino]-methyl...)
Show SMILES FC(F)(F)CCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)Cc1ccccc1
Show InChI InChI=1S/C21H16Cl3F6N3S/c22-13-8-14(23)17(15(24)9-13)31-19-32-18(21(28,29)30)16(34-19)11-33(7-6-20(25,26)27)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11H2,(H,31,32)
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6.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319890
PNG
(CHEMBL1082696 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1c(Cl)cn2c(CN(CCC3CC3)CC(F)(F)F)c(nc12)C(F)(F)F |(13.64,-7.82,;12.88,-6.48,;13.65,-5.14,;12.88,-3.81,;13.65,-2.48,;11.35,-3.81,;10.57,-5.14,;9.03,-5.13,;11.33,-6.48,;10.59,-2.48,;11.52,-1.24,;13.06,-1.27,;10.64,.02,;9.15,-.43,;7.7,.08,;7.25,1.56,;8.04,2.88,;7.29,4.23,;5.75,4.25,;5,5.59,;5.03,7.12,;3.69,6.37,;9.58,2.86,;10.37,4.18,;11.91,4.16,;9.62,5.53,;11.13,5.52,;6.76,-1.15,;7.64,-2.42,;9.12,-1.97,;5.22,-1.12,;4.47,.23,;4.42,-2.43,;3.67,-1.1,)|
Show InChI InChI=1S/C23H25ClF6N4/c1-13-8-14(2)19(15(3)9-13)34-18(24)11-33-17(20(23(28,29)30)31-21(33)34)10-32(12-22(25,26)27)7-6-16-4-5-16/h8-9,11,16H,4-7,10,12H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203587
PNG
(CHEMBL392655 | [8-(2-chloro-4,6-dimethyl-phenyl)-2...)
Show SMILES CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 |(16.66,-44.12,;18.18,-43.85,;19.17,-45.03,;20.68,-44.76,;21.21,-43.31,;20.22,-42.13,;20.74,-40.69,;19.75,-39.51,;18.24,-39.78,;17.71,-41.24,;18.71,-42.41,;18.65,-46.48,;19.64,-47.66,;19.27,-49.15,;17.84,-49.73,;20.57,-49.96,;21.75,-48.98,;23.29,-48.87,;24.28,-50.05,;25.79,-49.78,;26.31,-48.33,;26.78,-50.95,;26.25,-52.41,;27.24,-53.59,;24.73,-52.67,;23.75,-51.49,;22.23,-51.76,;23.67,-47.38,;25.03,-46.66,;25.09,-45.11,;23.77,-44.29,;22.41,-45.01,;22.35,-46.55,;21.17,-47.55,)|
Show InChI InChI=1S/C28H30ClN5/c1-5-32(15-13-22-10-7-6-8-11-22)18-25-21(4)31-28-33(25)24-12-9-14-30-27(24)34(28)26-20(3)16-19(2)17-23(26)29/h6-12,14,16-17H,5,13,15,18H2,1-4H3
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6.40n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173713
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1-me...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(cc12)C#N
Show InChI InChI=1S/C16H19N3/c1-18(2)9-12-7-13(12)15-10-19(3)16-5-4-11(8-17)6-14(15)16/h4-6,10,12-13H,7,9H2,1-3H3/t12-,13+/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM86463
PNG
((+)-6-fluorodinapsoline hydrobromide | CAS_0 | NSC...)
Show SMILES Oc1ccc2[C@@H]3CNCc4ccc(F)c(Cc2c1O)c34
Show InChI InChI=1S/C16H14FNO2/c17-13-3-1-8-6-18-7-12-9-2-4-14(19)16(20)10(9)5-11(13)15(8)12/h1-4,12,18-20H,5-7H2/t12-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by PDSP Ki Database




Bioorg Med Chem 12: 715-34 (2004)


Article DOI: 10.1016/j.bmc.2003.11.015
BindingDB Entry DOI: 10.7270/Q2FF3QX2
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50169540
PNG
(CHEMBL186479 | Cyclopropylmethyl-(2,2,2-trifluoro-...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1c2ccccc2n2c(CN(CC3CC3)CC(F)(F)F)c(nc12)C(F)(F)F |(8.33,-9.37,;7.25,-8.27,;5.76,-8.66,;4.67,-7.56,;3.19,-7.93,;5.09,-6.08,;6.58,-5.7,;6.98,-4.2,;7.65,-6.78,;4.02,-5,;4.27,-3.47,;5.57,-2.64,;5.5,-1.1,;4.13,-.4,;2.83,-1.22,;2.9,-2.76,;1.8,-3.83,;.26,-4.06,;-.81,-2.97,;-.4,-1.48,;1.08,-1.1,;1.49,.39,;2.59,1.46,;1.1,1.86,;-1.48,-.38,;-1.07,1.11,;-.69,2.46,;.4,1.76,;-2,2.42,;.01,-5.59,;1.38,-6.3,;2.49,-5.22,;-1.37,-6.28,;-2.84,-5.62,;-1.72,-7.84,;-2.63,-6.91,)|
Show InChI InChI=1S/C26H26F6N4/c1-15-10-16(2)22(17(3)11-15)36-20-7-5-4-6-19(20)35-21(23(26(30,31)32)33-24(35)36)13-34(12-18-8-9-18)14-25(27,28)29/h4-7,10-11,18H,8-9,12-14H2,1-3H3
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7.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for human corticotropin releasing factor receptor 1


Bioorg Med Chem Lett 15: 4029-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.028
BindingDB Entry DOI: 10.7270/Q2B27TS9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173709
PNG
(3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1H-i...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cc(ccc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-13(11)14-8-17-15-5-10(7-16)3-4-12(14)15/h3-5,8,11,13,17H,6,9H2,1-2H3/t11-,13+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203625
PNG
(CHEMBL246501 | ethyl-[2-methyl-8-(2,4,6-trimethyl-...)
Show SMILES CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12 |(38.71,1.01,;38.18,-.44,;36.66,-.71,;35.88,.62,;34.34,.6,;33.55,1.92,;34.31,3.25,;33.52,4.58,;31.98,4.56,;31.23,3.2,;32.02,1.89,;36.14,-2.15,;37.13,-3.33,;36.76,-4.83,;35.34,-5.41,;38.07,-5.64,;39.25,-4.65,;40.79,-4.54,;41.78,-5.72,;43.28,-5.45,;43.81,-4.01,;44.27,-6.63,;43.75,-8.08,;44.74,-9.26,;42.23,-8.35,;41.24,-7.17,;39.73,-7.43,;41.16,-3.06,;42.53,-2.33,;42.59,-.78,;41.27,.04,;39.91,-.69,;39.85,-2.23,;38.67,-3.22,)|
Show InChI InChI=1S/C29H33N5/c1-6-32(16-14-24-11-8-7-9-12-24)19-26-23(5)31-29-33(26)25-13-10-15-30-28(25)34(29)27-21(3)17-20(2)18-22(27)4/h7-13,15,17-18H,6,14,16,19H2,1-5H3
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7.80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50135349
PNG
(CHEMBL341313 | {5-[(Cyclopropylmethyl-propyl-amino...)
Show SMILES CCCN(CC1CC1)Cc1sc(Nc2c(Br)cc(Br)cc2Br)nc1C(F)(F)F
Show InChI InChI=1S/C18H19Br3F3N3S/c1-2-5-27(8-10-3-4-10)9-14-16(18(22,23)24)26-17(28-14)25-15-12(20)6-11(19)7-13(15)21/h6-7,10H,2-5,8-9H2,1H3,(H,25,26)
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7.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cel...


Bioorg Med Chem Lett 13: 3997-4000 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2GJW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50314008
PNG
(CHEMBL1087165 | N-(cyclopropylmethyl)-2,2,2-triflu...)
Show SMILES Cc1cc(C)c(N2CCCn3c(CN(CC4CC4)CC(F)(F)F)c(nc23)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H28F6N4/c1-14-9-15(2)19(16(3)10-14)33-8-4-7-32-18(20(23(27,28)29)30-21(32)33)12-31(11-17-5-6-17)13-22(24,25)26/h9-10,17H,4-8,11-13H2,1-3H3
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from human CRFR1 expressed in human IMR32 cells


Bioorg Med Chem Lett 20: 1905-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.127
BindingDB Entry DOI: 10.7270/Q24Q7V3F
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203598
PNG
(CHEMBL397389 | cyclobutylmethyl-[2-methyl-8-(2,4,6...)
Show SMILES CCCN(CC1CCC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12 |(24.76,4.65,;23.25,4.38,;22.72,2.93,;21.2,2.66,;20.42,3.99,;18.88,3.97,;17.77,5.05,;16.7,3.94,;17.8,2.87,;20.68,1.22,;21.67,.04,;21.3,-1.46,;19.88,-2.04,;22.61,-2.27,;23.79,-1.28,;25.33,-1.17,;26.32,-2.35,;27.82,-2.08,;28.35,-.64,;28.81,-3.26,;28.29,-4.71,;29.28,-5.89,;26.77,-4.98,;25.78,-3.8,;24.27,-4.06,;25.7,.32,;27.07,1.04,;27.13,2.59,;25.81,3.41,;24.45,2.68,;24.39,1.14,;23.21,.15,)|
Show InChI InChI=1S/C27H35N5/c1-6-13-30(16-22-9-7-10-22)17-24-21(5)29-27-31(24)23-11-8-12-28-26(23)32(27)25-19(3)14-18(2)15-20(25)4/h8,11-12,14-15,22H,6-7,9-10,13,16-17H2,1-5H3
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8.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319903
PNG
(CHEMBL1082302 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCCN(Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F)CC(F)(F)F |(-3.08,-13.39,;-4.62,-13.36,;-5.37,-12.02,;-6.91,-12,;-7.7,-13.32,;-7.26,-14.8,;-8.2,-16.03,;-7.32,-17.3,;-5.84,-16.85,;-4.37,-17.36,;-3.44,-16.12,;-1.9,-16.15,;-4.32,-14.86,;-5.8,-15.3,;-3.61,-18.69,;-2.08,-18.69,;-1.31,-17.36,;-1.31,-20.02,;-2.08,-21.36,;-1.31,-22.7,;-3.62,-21.36,;-4.39,-20.02,;-5.93,-20.01,;-9.74,-16,;-10.48,-14.65,;-10.54,-17.31,;-11.29,-15.98,;-7.67,-10.65,;-6.88,-9.33,;-5.34,-9.35,;-7.63,-7.99,;-6.12,-7.99,)|
Show InChI InChI=1S/C21H23ClF6N4/c1-5-6-30(11-20(23,24)25)9-15-18(21(26,27)28)29-19-31(15)10-16(22)32(19)17-13(3)7-12(2)8-14(17)4/h7-8,10H,5-6,9,11H2,1-4H3
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8.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203621
PNG
(8-(2-chloro-4,6-dimethyl-phenyl)-2-methyl-3-(3-phe...)
Show SMILES Cc1nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n2c1CN1CCC(C1)c1ccccc1 |w:26.32,(5.93,-4.83,;7.36,-4.25,;8.67,-5.07,;9.84,-4.08,;11.38,-3.97,;12.37,-5.15,;13.88,-4.88,;14.4,-3.43,;14.87,-6.05,;14.34,-7.51,;15.34,-8.69,;12.83,-7.78,;11.84,-6.6,;10.32,-6.86,;11.76,-2.48,;13.13,-1.76,;13.18,-.21,;11.81,.68,;10.5,-.12,;10.45,-1.66,;9.26,-2.65,;7.73,-2.76,;6.74,-1.58,;7.26,-.13,;8.73,.29,;8.78,1.83,;7.34,2.35,;6.39,1.14,;6.91,3.83,;7.99,4.94,;7.56,6.4,;6.07,6.78,;5,5.67,;5.43,4.19,)|
Show InChI InChI=1S/C28H28ClN5/c1-18-14-19(2)26(23(29)15-18)34-27-24(10-7-12-30-27)33-25(20(3)31-28(33)34)17-32-13-11-22(16-32)21-8-5-4-6-9-21/h4-10,12,14-15,22H,11,13,16-17H2,1-3H3
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8.40n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50135329
PNG
(CHEMBL128100 | {5-[(Cyclopropylmethyl-propyl-amino...)
Show SMILES CCCN(CC1CC1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
Show InChI InChI=1S/C18H19Cl3F3N3S/c1-2-5-27(8-10-3-4-10)9-14-16(18(22,23)24)26-17(28-14)25-15-12(20)6-11(19)7-13(15)21/h6-7,10H,2-5,8-9H2,1H3,(H,25,26)
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8.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cel...


Bioorg Med Chem Lett 13: 3997-4000 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2GJW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50135329
PNG
(CHEMBL128100 | {5-[(Cyclopropylmethyl-propyl-amino...)
Show SMILES CCCN(CC1CC1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
Show InChI InChI=1S/C18H19Cl3F3N3S/c1-2-5-27(8-10-3-4-10)9-14-16(18(22,23)24)26-17(28-14)25-15-12(20)6-11(19)7-13(15)21/h6-7,10H,2-5,8-9H2,1H3,(H,25,26)
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8.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173705
PNG
((-)3-((1R,2R)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m0/s1
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8.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319905
PNG
(CHEMBL1083319 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCN(CC1CC1)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F |(23.51,2.87,;22.73,1.55,;21.19,1.57,;20.44,2.91,;21.22,4.23,;22.57,4.98,;21.25,5.77,;20.4,.24,;20.84,-1.23,;19.9,-2.46,;20.78,-3.73,;22.27,-3.29,;23.73,-3.79,;24.66,-2.56,;26.2,-2.59,;23.78,-1.3,;22.3,-1.74,;24.5,-5.13,;26.03,-5.13,;26.79,-3.79,;26.79,-6.46,;26.02,-7.8,;26.79,-9.13,;24.48,-7.79,;23.71,-6.46,;22.17,-6.45,;18.36,-2.43,;17.62,-1.08,;17.56,-3.75,;16.82,-2.42,)|
Show InChI InChI=1S/C22H26ClF3N4/c1-5-28(10-16-6-7-16)11-17-20(22(24,25)26)27-21-29(17)12-18(23)30(21)19-14(3)8-13(2)9-15(19)4/h8-9,12,16H,5-7,10-11H2,1-4H3
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50319907
PNG
(CHEMBL1086468 | N-((2-chloro-1-mesityl-6-(trifluor...)
Show SMILES CCCN(CC1CC1)Cc1c(nc2n(c(Cl)cn12)-c1c(C)cc(C)cc1C)C(F)(F)F |(-1.4,.94,;-2.94,.96,;-3.69,2.31,;-5.23,2.33,;-5.98,3.67,;-5.19,5,;-3.84,5.75,;-5.17,6.53,;-6.02,1.01,;-5.57,-.47,;-6.51,-1.7,;-5.63,-2.97,;-4.15,-2.52,;-2.68,-3.03,;-1.75,-1.8,;-.21,-1.83,;-2.63,-.53,;-4.11,-.98,;-1.92,-4.37,;-.39,-4.36,;.38,-3.03,;.38,-5.69,;-.39,-7.03,;.37,-8.37,;-1.93,-7.03,;-2.7,-5.69,;-4.24,-5.68,;-8.05,-1.67,;-8.79,-.32,;-8.85,-2.99,;-9.6,-1.66,)|
Show InChI InChI=1S/C23H28ClF3N4/c1-5-8-29(11-17-6-7-17)12-18-21(23(25,26)27)28-22-30(18)13-19(24)31(22)20-15(3)9-14(2)10-16(20)4/h9-10,13,17H,5-8,11-12H2,1-4H3
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9.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins


Bioorg Med Chem Lett 20: 3669-74 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.094
BindingDB Entry DOI: 10.7270/Q2VX0GPF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50173714
PNG
(CHEMBL364050 | [(1S,2S)-2-(7-Fluoro-1H-indol-3-yl)...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C14H17FN2/c1-17(2)8-9-6-11(9)12-7-16-14-10(12)4-3-5-13(14)15/h3-5,7,9,11,16H,6,8H2,1-2H3/t9-,11+/m1/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50117182
PNG
(2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinoline-...)
Show SMILES Oc1ccc2C3CNCc4cccc(Cc2c1O)c34
Show InChI InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2
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10.7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by PDSP Ki Database




Bioorg Med Chem 12: 715-34 (2004)


Article DOI: 10.1016/j.bmc.2003.11.015
BindingDB Entry DOI: 10.7270/Q2FF3QX2
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50169535
PNG
(CHEMBL363592 | Dipropyl-[2-trifluoromethyl-9-(2,4,...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1c2ccccc2n2c(CN(CC3CC3)CC3CC3)c(nc12)C(F)(F)F |(15.58,-10,;14.49,-8.9,;14.91,-7.41,;13.83,-6.32,;14.24,-4.84,;12.35,-6.71,;11.93,-8.2,;10.44,-8.58,;13,-9.29,;11.28,-5.62,;11.53,-4.11,;12.82,-3.27,;12.75,-1.73,;11.37,-1.03,;10.09,-1.86,;10.16,-3.38,;9.06,-4.47,;7.53,-4.69,;6.45,-3.59,;6.85,-2.12,;8.34,-1.73,;8.74,-.24,;9.83,.84,;8.34,1.25,;5.78,-1.01,;6.18,.47,;5.78,1.96,;7.27,1.55,;7.27,-6.23,;8.65,-6.94,;9.74,-5.85,;5.89,-6.9,;4.64,-7.53,;4.42,-6.25,;5.53,-8.48,)|
Show InChI InChI=1S/C28H31F3N4/c1-17-12-18(2)25(19(3)13-17)35-23-7-5-4-6-22(23)34-24(26(28(29,30)31)32-27(34)35)16-33(14-20-8-9-20)15-21-10-11-21/h4-7,12-13,20-21H,8-11,14-16H2,1-3H3
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11n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for human corticotropin releasing factor receptor 1


Bioorg Med Chem Lett 15: 4029-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.028
BindingDB Entry DOI: 10.7270/Q2B27TS9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203590
PNG
(CHEMBL395929 | [8-(2-chloro-4,6-dimethyl-phenyl)-2...)
Show SMILES CCCN(CC1CC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 |(6.49,-8.21,;7.48,-9.39,;8.99,-9.12,;9.99,-10.29,;11.5,-10.02,;12.03,-8.57,;13.19,-7.59,;11.74,-7.06,;9.46,-11.74,;10.45,-12.92,;10.09,-14.42,;8.66,-14.99,;11.39,-15.23,;12.57,-14.24,;14.11,-14.13,;15.1,-15.31,;16.6,-15.05,;17.13,-13.6,;17.6,-16.22,;17.07,-17.67,;18.06,-18.85,;15.56,-17.94,;14.56,-16.76,;13.05,-17.03,;14.48,-12.65,;15.85,-11.92,;15.91,-10.37,;14.59,-9.55,;13.23,-10.27,;13.17,-11.81,;11.99,-12.81,)|
Show InChI InChI=1S/C25H30ClN5/c1-5-11-29(14-19-8-9-19)15-22-18(4)28-25-30(22)21-7-6-10-27-24(21)31(25)23-17(3)12-16(2)13-20(23)26/h6-7,10,12-13,19H,5,8-9,11,14-15H2,1-4H3
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11n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158137
PNG
((5-{[(4-Chloro-benzyl)-propyl-amino]-methyl}-4-tri...)
Show SMILES CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H18Cl4F3N3S/c1-2-7-31(10-12-3-5-13(22)6-4-12)11-17-19(21(26,27)28)30-20(32-17)29-18-15(24)8-14(23)9-16(18)25/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibtion of [125I]-Tyr-o-CRF binding to Corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 15: 431-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.055
BindingDB Entry DOI: 10.7270/Q2M61JR4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50203609
PNG
(CHEMBL247151 | allyl-[8-(2-chloro-4,6-dimethyl-phe...)
Show SMILES CCCN(CC=C)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 |(-10.99,4.06,;-10,2.89,;-8.48,3.16,;-7.49,1.98,;-5.97,2.25,;-5.45,3.7,;-3.93,3.97,;-8.01,.53,;-7.02,-.65,;-7.39,-2.14,;-8.82,-2.72,;-6.08,-2.95,;-4.91,-1.97,;-3.37,-1.86,;-2.38,-3.04,;-.87,-2.77,;-.35,-1.32,;.12,-3.94,;-.41,-5.4,;.59,-6.58,;-1.92,-5.66,;-2.91,-4.48,;-4.43,-4.75,;-2.99,-.37,;-1.62,.35,;-1.57,1.9,;-2.89,2.72,;-4.25,2,;-4.3,.46,;-5.48,-.54,)|
Show InChI InChI=1S/C24H28ClN5/c1-6-11-28(12-7-2)15-21-18(5)27-24-29(21)20-9-8-10-26-23(20)30(24)22-17(4)13-16(3)14-19(22)25/h6,8-10,13-14H,1,7,11-12,15H2,2-5H3
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11n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production


Bioorg Med Chem Lett 17: 2026-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.008
BindingDB Entry DOI: 10.7270/Q21R6Q5Q
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50117181
PNG
((S)-2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinol...)
Show SMILES Oc1ccc2[C@@H]3CNCc4cccc(Cc2c1O)c34
Show InChI InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/t13-/m0/s1
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11.1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by PDSP Ki Database




Bioorg Med Chem 12: 715-34 (2004)


Article DOI: 10.1016/j.bmc.2003.11.015
BindingDB Entry DOI: 10.7270/Q2FF3QX2
More data for this
Ligand-Target Pair
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