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BDBM50305523 5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine::CHEMBL589125

SMILES: COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl

InChI Key: InChIKey=MJXVEMJWXWSIKH-UHFFFAOYSA-N

Data: 5 KI

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 5 hits for monomerid = 50305523   
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
Oxytocin receptor


(HEK293)
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
28.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
28.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
PDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.40E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.43E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair