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BDBM50380758 CHEMBL2017867

SMILES: CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1

InChI Key: InChIKey=ZJWAEMNLDJQLSS-SYZQJQIISA-N

Data: 6 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 6 hits for monomerid = 50380758   
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
Vasopressin V1a receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
UniProtKB/TrEMBL

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UniChem
Article
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3.60n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
Reactome pathway
KEGG

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10n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
PDB

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790n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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>1.00E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair