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BDBM50082856 3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL142236

SMILES: COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC

InChI Key: InChIKey=FXFOLWSUKNFCFK-UHFFFAOYSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50082856   
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))
BDBM50082856
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C29H34F2N6O6/c1-42-17-22-24(27(39)43-2)25(18-8-9-20(30)21(31)16-18)37(29(41)34-22)28(40)33-10-5-11-35-12-14-36(15-13-35)23-7-4-3-6-19(23)26(32)38/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
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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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082856
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C29H34F2N6O6/c1-42-17-22-24(27(39)43-2)25(18-8-9-20(30)21(31)16-18)37(29(41)34-22)28(40)33-10-5-11-35-12-14-36(15-13-35)23-7-4-3-6-19(23)26(32)38/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
100n/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))
BDBM50082856
PNG
(3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propy...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c2ccccc2C(N)=O)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C29H34F2N6O6/c1-42-17-22-24(27(39)43-2)25(18-8-9-20(30)21(31)16-18)37(29(41)34-22)28(40)33-10-5-11-35-12-14-36(15-13-35)23-7-4-3-6-19(23)26(32)38/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
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PC cid
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140n/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