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BDBM50314614 (S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorobenzyl)pyrrolidine-2-carboxamide::CHEMBL1091106

SMILES: CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F

InChI Key: InChIKey=GBQTUUZWSMRGHG-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 = 50314614   
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))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
1.80n/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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
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PC sid
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Article
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13.7n/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))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
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1.67E+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))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
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n/an/an/an/a 130n/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


(Homo sapiens (Human))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50314614
PNG
((S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorob...)
Show SMILES CC1(C)CCC(CC1)Oc1cc(F)c(CNC(=O)[C@@H]2CCCN2)cc1F |r|
Show InChI InChI=1S/C20H28F2N2O2/c1-20(2)7-5-14(6-8-20)26-18-11-15(21)13(10-16(18)22)12-24-19(25)17-4-3-9-23-17/h10-11,14,17,23H,3-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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