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BDBM50314613 (S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-methoxybenzyl)pyrrolidine-2-carboxamide::CHEMBL1091105

SMILES: COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1

InChI Key: InChIKey=FGJOAGVKQWXJAD-KRWDZBQOSA-N

Data: 3 KI  3 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 6 hits for monomerid = 50314613   
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 (5-HT2C)


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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PubMed
n/an/an/an/a 2.30n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2C receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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12.8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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3.94E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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n/an/an/an/a 440n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2C receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50314613
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-5-fluoro-2-me...)
Show SMILES COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C21H31FN2O3/c1-21(2)8-6-15(7-9-21)27-19-12-18(26-3)14(11-16(19)22)13-24-20(25)17-5-4-10-23-17/h11-12,15,17,23H,4-10,13H2,1-3H3,(H,24,25)/t17-/m0/s1
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2B receptor


Bioorg Med Chem Lett 20: 2365-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.107
BindingDB Entry DOI: 10.7270/Q24M94QJ
More data for this
Ligand-Target Pair