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BDBM50082876 6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-4-methyl-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL357131

SMILES: COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1

InChI Key: InChIKey=KTSCUAMGSPLOJT-VUUJKMBOSA-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 = 50082876   
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))
BDBM50082876
PNG
(6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbony...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1 |c:4,t:7|
Show InChI InChI=1S/C33H41F2N3O4/c1-22(21-37-18-15-33(16-19-37,32(40)42-5)26-11-7-6-8-12-26)10-9-17-38-24(3)36-23(2)29(31(39)41-4)30(38)25-13-14-27(34)28(35)20-25/h6-8,11-14,20,22,30H,9-10,15-19,21H2,1-5H3/t22-,30?/m0/s1
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1.60n/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))
BDBM50082876
PNG
(6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbony...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1 |c:4,t:7|
Show InChI InChI=1S/C33H41F2N3O4/c1-22(21-37-18-15-33(16-19-37,32(40)42-5)26-11-7-6-8-12-26)10-9-17-38-24(3)36-23(2)29(31(39)41-4)30(38)25-13-14-27(34)28(35)20-25/h6-8,11-14,20,22,30H,9-10,15-19,21H2,1-5H3/t22-,30?/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
430n/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))
BDBM50082876
PNG
(6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbony...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1 |c:4,t:7|
Show InChI InChI=1S/C33H41F2N3O4/c1-22(21-37-18-15-33(16-19-37,32(40)42-5)26-11-7-6-8-12-26)10-9-17-38-24(3)36-23(2)29(31(39)41-4)30(38)25-13-14-27(34)28(35)20-25/h6-8,11-14,20,22,30H,9-10,15-19,21H2,1-5H3/t22-,30?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
910n/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