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BDBM50144841 (S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine::(S)-2-(6-Chloro-5-fluoro-indol-1-yl)-1-methyl-ethylamine::CHEMBL76781::Ro-60-0175::Ro-600175

SMILES: C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12

InChI Key: InChIKey=XJJZQXUGLLXTHO-ZETCQYMHSA-N

Data: 10 KI  13 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50144841   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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PubMed
1.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB


J Med Chem 40: 2762-9 (1997)


Article DOI: 10.1021/jm970030l
BindingDB Entry DOI: 10.7270/Q270845Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT2C


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT2B


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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26n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells


Bioorg Med Chem 16: 1966-82 (2008)


Article DOI: 10.1016/j.bmc.2007.10.100
BindingDB Entry DOI: 10.7270/Q2TH8NKR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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32n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT


J Med Chem 40: 2762-9 (1997)


Article DOI: 10.1021/jm970030l
BindingDB Entry DOI: 10.7270/Q270845Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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38n/an/an/an/an/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human 5HT2A


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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38n/an/an/an/an/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometricimaging plate reader


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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39n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem 16: 1966-82 (2008)


Article DOI: 10.1016/j.bmc.2007.10.100
BindingDB Entry DOI: 10.7270/Q2TH8NKR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation


J Med Chem 51: 305-13 (2008)


Article DOI: 10.1021/jm0709034
BindingDB Entry DOI: 10.7270/Q26Q211B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation


J Med Chem 51: 305-13 (2008)


Article DOI: 10.1021/jm0709034
BindingDB Entry DOI: 10.7270/Q26Q211B
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat


J Med Chem 40: 2762-9 (1997)


Article DOI: 10.1021/jm970030l
BindingDB Entry DOI: 10.7270/Q270845Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 2.40n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human cloned 5HT2B receptor expressed in HEK293-EBNA cells assessed as myo-[3H]inositol hydrolysis


Bioorg Med Chem 16: 1966-82 (2008)


Article DOI: 10.1016/j.bmc.2007.10.100
BindingDB Entry DOI: 10.7270/Q2TH8NKR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 400n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human cloned 5HT2A receptor expressed in CHO cells assessed as myo-[3H]inositol hydrolysis


Bioorg Med Chem 16: 1966-82 (2008)


Article DOI: 10.1016/j.bmc.2007.10.100
BindingDB Entry DOI: 10.7270/Q2TH8NKR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 52n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human cloned 5HT2C receptor expressed in CHO cells assessed as myo-[3H]inositol hydrolysis


Bioorg Med Chem 16: 1966-82 (2008)


Article DOI: 10.1016/j.bmc.2007.10.100
BindingDB Entry DOI: 10.7270/Q2TH8NKR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation


J Med Chem 51: 305-13 (2008)


Article DOI: 10.1021/jm0709034
BindingDB Entry DOI: 10.7270/Q26Q211B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Binding to human 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 131n/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Binding to human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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n/an/an/an/a 4.30n/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometricimaging plate reader


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
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Article
PubMed
n/an/an/an/a 18n/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/an/an/a 131n/an/an/an/a



Vernalis Research Ltd

Curated by ChEMBL


Assay Description
Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometricimaging plate reader


Bioorg Med Chem Lett 14: 2367-70 (2004)


Article DOI: 10.1016/j.bmcl.2003.05.001
BindingDB Entry DOI: 10.7270/Q22B8XG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50144841
PNG
((S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
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UniChem

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Article
PubMed
n/an/an/an/a 4.30n/an/an/an/a



Vernalis plc

Curated by ChEMBL


Assay Description
Binding to human 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 677-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.029
BindingDB Entry DOI: 10.7270/Q2QV3M27
More data for this
Ligand-Target Pair