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Compile Data Set for Download or QSAR

Found 512 hits with Last Name = 'robertson' and Initial = 'dw'   
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


(Rattus norvegicus (rat)-RAT)
BDBM50219966
PNG
(CHEMBL23959)
Show SMILES CC[C@H](C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin 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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0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125155
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(6bR,10aS)-1,2,6b,9,...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3OCCN2c13
Show InChI InChI=1S/C23H26FN3O2/c24-15-6-7-17(19(25)13-15)21(28)4-2-9-26-10-8-20-18(14-26)16-3-1-5-22-23(16)27(20)11-12-29-22/h1,3,5-7,13,18,20H,2,4,8-12,14,25H2/t18-,20-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125161
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(6bR,10aS)-1,2,6b,9,...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCN2c13
Show InChI InChI=1S/C23H26FN3OS/c24-15-6-7-17(19(25)13-15)21(28)4-2-9-26-10-8-20-18(14-26)16-3-1-5-22-23(16)27(20)11-12-29-22/h1,3,5-7,13,18,20H,2,4,8-12,14,25H2/t18-,20-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219965
PNG
(CHEMBL430913)
Show SMILES CC[C@@H](C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125173
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bS,11aR)-6,7,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C24H28FN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2/t19-,21-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.417n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.420n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1B receptor in rat cortical membranes using [3H]5-HT as a radioligand


J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50220479
PNG
(CHEMBL23342)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50222124
PNG
(CHEMBL97340)
Show SMILES CCC(C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(OC)cc1C
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 289-91 (2003)


BindingDB Entry DOI: 10.7270/Q2765HJ4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125154
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7aS,11aR)-5,6,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCN2c13
Show InChI InChI=1S/C24H28FN3O/c25-17-8-9-19(21(26)14-17)23(29)7-3-11-27-13-10-22-20(15-27)18-6-1-4-16-5-2-12-28(22)24(16)18/h1,4,6,8-9,14,20,22H,2-3,5,7,10-13,15,26H2/t20-,22-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50228247
PNG
(CHEMBL38017 | LY-197055)
Show SMILES CC1CC(=O)NN=C1c1ccc2NC(=O)C(C)(C)c2c1 |c:6|
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0.540n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1476-80 (1989)


BindingDB Entry DOI: 10.7270/Q2P271B2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125174
PNG
(1-(2-Amino-phenyl)-4-(7bS,11aR)-6,7,8,9,11,11a-hex...)
Show SMILES Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C24H29N3OS/c25-20-8-2-1-6-18(20)22(28)9-4-12-26-14-11-21-19(16-26)17-7-3-10-23-24(17)27(21)13-5-15-29-23/h1-3,6-8,10,19,21H,4-5,9,11-16,25H2/t19-,21-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50222115
PNG
(CHEMBL100157)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)nc1C(F)(F)F
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 289-91 (2003)


BindingDB Entry DOI: 10.7270/Q2765HJ4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219957
PNG
(CHEMBL3085294)
Show SMILES CCc1nc2c(ccnc2n1[C@H](C)C1CC1)-c1ccc(Cl)cc1Cl |r|
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125170
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bS,11aR)-4,5,6,7,8...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCCN2c13
Show InChI InChI=1S/C25H30FN3O/c26-18-9-10-20(22(27)15-18)24(30)8-4-12-28-14-11-23-21(16-28)19-7-3-6-17-5-1-2-13-29(23)25(17)19/h3,6-7,9-10,15,21,23H,1-2,4-5,8,11-14,16,27H2/t21-,23-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50220478
PNG
(CHEMBL22622)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1cc(C)c(OC)cc1C
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125163
PNG
(1-(2-Amino-phenyl)-4-(7bS,11aR)-4,5,6,7,8,9,11,11a...)
Show SMILES Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCCN2c13
Show InChI InChI=1S/C25H31N3O/c26-22-11-2-1-9-20(22)24(29)12-6-14-27-16-13-23-21(17-27)19-10-5-8-18-7-3-4-15-28(23)25(18)19/h1-2,5,8-11,21,23H,3-4,6-7,12-17,26H2/t21-,23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219969
PNG
(CHEMBL23439)
Show SMILES CCC(CCOC)n1c(CC)nc2c(ccnc12)-c1ccc(cc1Cl)C(F)(F)F
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219962
PNG
(CHEMBL431105)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)cc1C(F)(F)F
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219954
PNG
(CHEMBL283993)
Show SMILES CCc1nc2c(ccnc2n1C(C)C1CCC1)-c1ccc(OC(F)F)cc1Cl
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125173
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bS,11aR)-6,7,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C24H28FN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2/t19-,21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards DA D2 receptor using [3H]-N-methyl-spiperone as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50222119
PNG
(CHEMBL316624)
Show SMILES CCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)nc1C(F)(F)F
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 289-91 (2003)


BindingDB Entry DOI: 10.7270/Q2765HJ4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50222117
PNG
(CHEMBL328163)
Show SMILES CCC(C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(OC)nc1C(F)(F)F
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 289-91 (2003)


BindingDB Entry DOI: 10.7270/Q2765HJ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136685
PNG
(CHEMBL337822 | [3-Furan-2-yl-3-(naphthalen-1-yloxy...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccco1
Show InChI InChI=1S/C18H19NO2/c1-19-12-11-18(17-10-5-13-20-17)21-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,18-19H,11-12H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219962
PNG
(CHEMBL431105)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)cc1C(F)(F)F
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0.740n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50220480
PNG
(CHEMBL22433)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)cc1C
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125169
PNG
(1-(2-Amino-phenyl)-4-(6bR,10aS)-1,2,6b,9,10,10a-he...)
Show SMILES Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCN2c13
Show InChI InChI=1S/C23H27N3OS/c24-19-7-2-1-5-17(19)21(27)8-4-11-25-12-10-20-18(15-25)16-6-3-9-22-23(16)26(20)13-14-28-22/h1-3,5-7,9,18,20H,4,8,10-15,24H2/t18-,20-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin 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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0.800n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of 5-HT at human serotonin transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125151
PNG
(1-(2-Amino-phenyl)-4-(7aS,11aR)-5,6,8,9,11,11a-hex...)
Show SMILES Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCN2c13
Show InChI InChI=1S/C24H29N3O/c25-21-10-2-1-8-19(21)23(28)11-5-13-26-15-12-22-20(16-26)18-9-3-6-17-7-4-14-27(22)24(17)18/h1-3,6,8-10,20,22H,4-5,7,11-16,25H2/t20-,22-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125177
PNG
(CHEMBL162768 | N-[5-Fluoro-2-((7bS,11aR)-4-6,7,8,9...)
Show SMILES CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C26H30FN3O2S/c1-17(31)28-22-15-18(27)8-9-20(22)24(32)6-3-11-29-13-10-23-21(16-29)19-5-2-7-25-26(19)30(23)12-4-14-33-25/h2,5,7-9,15,21,23H,3-4,6,10-14,16H2,1H3,(H,28,31)/t21-,23-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125150
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bR,11aS)-4,5,6,7,8...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3CCCCN2c13
Show InChI InChI=1S/C25H30FN3O/c26-18-9-10-20(22(27)15-18)24(30)8-4-12-28-14-11-23-21(16-28)19-7-3-6-17-5-1-2-13-29(23)25(17)19/h3,6-7,9-10,15,21,23H,1-2,4-5,8,11-14,16,27H2/t21-,23-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136672
PNG
(CHEMBL342716 | [3-(4-Fluoro-phenyl)-3-(naphthalen-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C20H20FNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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0.950n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219961
PNG
(CHEMBL23483)
Show SMILES CCC(CC)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50220485
PNG
(CHEMBL23354)
Show SMILES CCc1nc2c(ccnc2n1C(C)C1CCC1)-c1ccc(Cl)cc1Cl
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219967
PNG
(CHEMBL423475)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(cc1Cl)C(C)=O
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors


J Med Chem 43: 1641-60 (2000)


BindingDB Entry DOI: 10.7270/Q29S1RRP
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087706
PNG
(CHEMBL265847 | Urotensin-1-sucker fish(NDDPPISIDLT...)
Show InChI InChI=1S/C210H340N62O67S2/c1-26-103(17)162(200(333)249-124(58-64-155(288)289)181(314)258-138(86-148(215)278)193(326)244-122(56-62-153(284)285)178(311)239-116(44-35-69-228-206(219)220)175(308)243-121(55-61-152(282)283)179(312)242-120(54-60-146(213)276)172(305)234-107(21)169(302)232-94-151(281)236-130(77-97(5)6)185(318)259-140(88-150(217)280)192(325)241-117(45-36-70-229-207(221)222)174(307)238-115(43-33-34-68-211)176(309)255-135(83-111-50-52-113(275)53-51-111)189(322)252-133(80-100(11)12)188(321)260-141(91-159(296)297)195(328)245-125(59-65-156(290)291)183(316)265-161(102(15)16)168(218)301)266-182(315)119(47-38-72-231-209(225)226)237-170(303)108(22)235-173(306)126(66-75-340-24)246-180(313)123(57-63-154(286)287)248-201(334)163(104(18)27-2)267-184(317)127(67-76-341-25)247-194(327)139(87-149(216)279)257-177(310)118(46-37-71-230-208(223)224)240-186(319)131(78-98(7)8)251-187(320)132(79-99(9)10)253-191(324)137(84-112-93-227-96-233-112)256-190(323)136(82-110-41-31-30-32-42-110)261-204(337)166(109(23)274)270-197(330)134(81-101(13)14)254-196(329)142(92-160(298)299)262-202(335)164(105(19)28-3)268-198(331)143(95-273)263-203(336)165(106(20)29-4)269-199(332)144-48-39-73-271(144)205(338)145-49-40-74-272(145)210(339)264-129(90-158(294)295)167(300)128(89-157(292)293)250-171(304)114(212)85-147(214)277/h30-32,41-42,50-53,93,96-109,114-145,161-166,273-275H,26-29,33-40,43-49,54-92,94-95,211-212H2,1-25H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,280)(H2,218,301)(H,227,233)(H,232,302)(H,234,305)(H,235,306)(H,236,281)(H,237,303)(H,238,307)(H,239,311)(H,240,319)(H,241,325)(H,242,312)(H,243,308)(H,244,326)(H,245,328)(H,246,313)(H,247,327)(H,248,334)(H,249,333)(H,250,304)(H,251,320)(H,252,322)(H,253,324)(H,254,329)(H,255,309)(H,256,323)(H,257,310)(H,258,314)(H,259,318)(H,260,321)(H,261,337)(H,262,335)(H,263,336)(H,264,339)(H,265,316)(H,266,315)(H,267,317)(H,268,331)(H,269,332)(H,270,330)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H4,219,220,228)(H4,221,222,229)(H4,223,224,230)(H4,225,226,231)/t103-,104-,105-,106-,107-,108-,109?,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128?,129?,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,161-,162-,163-,164-,165?,166-/m0/s1
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1.07n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists


J Med Chem 43: 1641-60 (2000)


BindingDB Entry DOI: 10.7270/Q29S1RRP
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219963
PNG
(CHEMBL276971)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(cc1Cl)C(F)(F)F
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219963
PNG
(CHEMBL276971)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(cc1Cl)C(F)(F)F
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50222122
PNG
(CHEMBL99286)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(OC)nc1C
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 289-91 (2003)


BindingDB Entry DOI: 10.7270/Q2765HJ4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136683
PNG
(CHEMBL142028 | Methyl-[3-(naphthalen-1-yloxy)-3-th...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccsc1
Show InChI InChI=1S/C18H19NOS/c1-19-11-9-17(15-10-12-21-13-15)20-18-8-4-6-14-5-2-3-7-16(14)18/h2-8,10,12-13,17,19H,9,11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125164
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7aR,11aS)-5,6,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3CCCN2c13
Show InChI InChI=1S/C24H28FN3O/c25-17-8-9-19(21(26)14-17)23(29)7-3-11-27-13-10-22-20(15-27)18-6-1-4-16-5-2-12-28(22)24(16)18/h1,4,6,8-9,14,20,22H,2-3,5,7,10-13,15,26H2/t20-,22-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 2


(Homo sapiens (Human))
BDBM50087706
PNG
(CHEMBL265847 | Urotensin-1-sucker fish(NDDPPISIDLT...)
Show InChI InChI=1S/C210H340N62O67S2/c1-26-103(17)162(200(333)249-124(58-64-155(288)289)181(314)258-138(86-148(215)278)193(326)244-122(56-62-153(284)285)178(311)239-116(44-35-69-228-206(219)220)175(308)243-121(55-61-152(282)283)179(312)242-120(54-60-146(213)276)172(305)234-107(21)169(302)232-94-151(281)236-130(77-97(5)6)185(318)259-140(88-150(217)280)192(325)241-117(45-36-70-229-207(221)222)174(307)238-115(43-33-34-68-211)176(309)255-135(83-111-50-52-113(275)53-51-111)189(322)252-133(80-100(11)12)188(321)260-141(91-159(296)297)195(328)245-125(59-65-156(290)291)183(316)265-161(102(15)16)168(218)301)266-182(315)119(47-38-72-231-209(225)226)237-170(303)108(22)235-173(306)126(66-75-340-24)246-180(313)123(57-63-154(286)287)248-201(334)163(104(18)27-2)267-184(317)127(67-76-341-25)247-194(327)139(87-149(216)279)257-177(310)118(46-37-71-230-208(223)224)240-186(319)131(78-98(7)8)251-187(320)132(79-99(9)10)253-191(324)137(84-112-93-227-96-233-112)256-190(323)136(82-110-41-31-30-32-42-110)261-204(337)166(109(23)274)270-197(330)134(81-101(13)14)254-196(329)142(92-160(298)299)262-202(335)164(105(19)28-3)268-198(331)143(95-273)263-203(336)165(106(20)29-4)269-199(332)144-48-39-73-271(144)205(338)145-49-40-74-272(145)210(339)264-129(90-158(294)295)167(300)128(89-157(292)293)250-171(304)114(212)85-147(214)277/h30-32,41-42,50-53,93,96-109,114-145,161-166,273-275H,26-29,33-40,43-49,54-92,94-95,211-212H2,1-25H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,280)(H2,218,301)(H,227,233)(H,232,302)(H,234,305)(H,235,306)(H,236,281)(H,237,303)(H,238,307)(H,239,311)(H,240,319)(H,241,325)(H,242,312)(H,243,308)(H,244,326)(H,245,328)(H,246,313)(H,247,327)(H,248,334)(H,249,333)(H,250,304)(H,251,320)(H,252,322)(H,253,324)(H,254,329)(H,255,309)(H,256,323)(H,257,310)(H,258,314)(H,259,318)(H,260,321)(H,261,337)(H,262,335)(H,263,336)(H,264,339)(H,265,316)(H,266,315)(H,267,317)(H,268,331)(H,269,332)(H,270,330)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H4,219,220,228)(H4,221,222,229)(H4,223,224,230)(H4,225,226,231)/t103-,104-,105-,106-,107-,108-,109?,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128?,129?,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,161-,162-,163-,164-,165?,166-/m0/s1
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1.26n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity of the receptor h-CRF2-alpha with peptidic agonists


J Med Chem 43: 1641-60 (2000)


BindingDB Entry DOI: 10.7270/Q29S1RRP
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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1.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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1.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 33: 3176-81 (1991)


BindingDB Entry DOI: 10.7270/Q2TM7BQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219970
PNG
(CHEMBL23950)
Show SMILES CCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087719
PNG
(4-(5,7-Dichloro-2,3-dihydro-indol-1-yl)-1-(1-ethyl...)
Show SMILES CCC(CC)n1nnc2c(nc(C)cc12)N1CCc2cc(Cl)cc(Cl)c12
Show InChI InChI=1S/C19H21Cl2N5/c1-4-14(5-2)26-16-8-11(3)22-19(17(16)23-24-26)25-7-6-12-9-13(20)10-15(21)18(12)25/h8-10,14H,4-7H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to human corticotropin releasing factor 1 (hCRF1) receptors.


J Med Chem 43: 1641-60 (2000)


BindingDB Entry DOI: 10.7270/Q29S1RRP
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219956
PNG
(CHEMBL282289)
Show SMILES CCCC(C)n1c(CC)nc2c(ccnc12)-c1ccc(SC)cc1C(F)(F)F
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136680
PNG
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1
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
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
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