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BDBM50082810 3-[3-(4-Cyano-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-4-(3,4-difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL142929

SMILES: COCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC

InChI Key: InChIKey=JXDBPRQKWGFDFQ-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 = 50082810   
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-1D adrenergic receptor


(HUMAN)
BDBM50082810
PNG
(3-[3-(4-Cyano-4-phenyl-piperidin-1-yl)-propylcarba...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C30H33F2N5O5/c1-41-18-24-25(27(38)42-2)26(20-9-10-22(31)23(32)17-20)37(29(40)35-24)28(39)34-13-6-14-36-15-11-30(19-33,12-16-36)21-7-4-3-5-8-21/h3-5,7-10,17,26H,6,11-16,18H2,1-2H3,(H,34,39)(H,35,40)
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PC cid
PC sid
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Article
PubMed
260n/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: 4778-93 (1999)


Article DOI: 10.1021/jm990201h
BindingDB Entry DOI: 10.7270/Q2930SCW
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082810
PNG
(3-[3-(4-Cyano-4-phenyl-piperidin-1-yl)-propylcarba...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C30H33F2N5O5/c1-41-18-24-25(27(38)42-2)26(20-9-10-22(31)23(32)17-20)37(29(40)35-24)28(39)34-13-6-14-36-15-11-30(19-33,12-16-36)21-7-4-3-5-8-21/h3-5,7-10,17,26H,6,11-16,18H2,1-2H3,(H,34,39)(H,35,40)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
130n/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: 4778-93 (1999)


Article DOI: 10.1021/jm990201h
BindingDB Entry DOI: 10.7270/Q2930SCW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082810
PNG
(3-[3-(4-Cyano-4-phenyl-piperidin-1-yl)-propylcarba...)
Show SMILES COCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C30H33F2N5O5/c1-41-18-24-25(27(38)42-2)26(20-9-10-22(31)23(32)17-20)37(29(40)35-24)28(39)34-13-6-14-36-15-11-30(19-33,12-16-36)21-7-4-3-5-8-21/h3-5,7-10,17,26H,6,11-16,18H2,1-2H3,(H,34,39)(H,35,40)
Reactome pathway
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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: 4778-93 (1999)


Article DOI: 10.1021/jm990201h
BindingDB Entry DOI: 10.7270/Q2930SCW
More data for this
Ligand-Target Pair