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BDBM50077032 1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-trifluoro-ethoxy)-phenyl]-acetyl}-piperidin-4-yl)-1,4-dihydro-benzo[d][1,3]oxazin-2-one::CHEMBL24526

SMILES: CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1

InChI Key: InChIKey=VGSQHYIAUDIJTE-UHFFFAOYSA-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 = 50077032   
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


(RAT)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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0.710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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PubMed
1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat liver Vasopressin V1a receptor by using functional assay


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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PubMed
130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Vasopressin V2 receptor by using functional assay


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat kidney Vasopressin V2 receptor by using functional assay


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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PC cid
PC sid
UniChem

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Article
PubMed
740n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Vasopressin V1a receptor by using functional assay


Bioorg Med Chem Lett 9: 1311-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00181-x
BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair