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BDBM50082845 3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL145190

SMILES: COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N

InChI Key: InChIKey=UIJPUNVNCOWEMQ-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 = 50082845   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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0.0800n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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0.100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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12n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
UniProtKB/SwissProt

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15n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082845
PNG
(3-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-propylcar...)
Show SMILES COC(=O)C1=C(C)NC(=O)N(C1c1ccc(F)c(F)c1)C(=O)NCCCN1CCN(CC1)c1ccccc1C#N |c:4|
Show InChI InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
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15n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.


J Med Chem 42: 4794-803 (1999)


BindingDB Entry DOI: 10.7270/Q25B01P0
More data for this
Ligand-Target Pair