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BDBM50082875 1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-4-methoxymethyl-2-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL141604

SMILES: COCC1=C(C(N(CCCCCN2CCC(CC2)(C#N)c2ccccc2)C(C)=N1)c1ccc(F)c(F)c1)C(=O)OC

InChI Key: InChIKey=JCTVCYAMDFKFLR-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50082875   
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))
BDBM50082875
PNG
(1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(...)
Show SMILES COCC1=C(C(N(CCCCCN2CCC(CC2)(C#N)c2ccccc2)C(C)=N1)c1ccc(F)c(F)c1)C(=O)OC |c:29,t:3|
Show InChI InChI=1S/C32H38F2N4O3/c1-23-36-28(21-40-2)29(31(39)41-3)30(24-12-13-26(33)27(34)20-24)38(23)17-9-5-8-16-37-18-14-32(22-35,15-19-37)25-10-6-4-7-11-25/h4,6-7,10-13,20,30H,5,8-9,14-19,21H2,1-3H3
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PC sid
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.


J Med Chem 42: 4804-13 (1999)


BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082875
PNG
(1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(...)
Show SMILES COCC1=C(C(N(CCCCCN2CCC(CC2)(C#N)c2ccccc2)C(C)=N1)c1ccc(F)c(F)c1)C(=O)OC |c:29,t:3|
Show InChI InChI=1S/C32H38F2N4O3/c1-23-36-28(21-40-2)29(31(39)41-3)30(24-12-13-26(33)27(34)20-24)38(23)17-9-5-8-16-37-18-14-32(22-35,15-19-37)25-10-6-4-7-11-25/h4,6-7,10-13,20,30H,5,8-9,14-19,21H2,1-3H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.


J Med Chem 42: 4804-13 (1999)


BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082875
PNG
(1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(...)
Show SMILES COCC1=C(C(N(CCCCCN2CCC(CC2)(C#N)c2ccccc2)C(C)=N1)c1ccc(F)c(F)c1)C(=O)OC |c:29,t:3|
Show InChI InChI=1S/C32H38F2N4O3/c1-23-36-28(21-40-2)29(31(39)41-3)30(24-12-13-26(33)27(34)20-24)38(23)17-9-5-8-16-37-18-14-32(22-35,15-19-37)25-10-6-4-7-11-25/h4,6-7,10-13,20,30H,5,8-9,14-19,21H2,1-3H3
Reactome pathway
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PubMed
680n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.


J Med Chem 42: 4804-13 (1999)


BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair