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BDBM50068814 1-{3-[(5-Acetyl-4-benzo[1,3]dioxol-5-yl-2,6-dimethyl-1,4-dihydro-pyridine-3-carbonyl)-amino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester::CHEMBL148552

SMILES: COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc3OCOc3c2)C(C)=O)CC1)c1ccccc1

InChI Key: InChIKey=OBGSISHOOKNBRI-UHFFFAOYSA-N

Data: 4 KI

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50068814   
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))
BDBM50068814
PNG
(1-{3-[(5-Acetyl-4-benzo[1,3]dioxol-5-yl-2,6-dimeth...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc3OCOc3c2)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C33H39N3O6/c1-21-28(23(3)37)30(24-11-12-26-27(19-24)42-20-41-26)29(22(2)35-21)31(38)34-15-8-16-36-17-13-33(14-18-36,32(39)40-4)25-9-6-5-7-10-25/h5-7,9-12,19,28,30H,8,13-18,20H2,1-4H3,(H,34,38)
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4.17n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity was determined for the alpha-1A adrenergic receptor


J Med Chem 41: 5320-33 (1999)


Article DOI: 10.1021/jm980506g
BindingDB Entry DOI: 10.7270/Q2R78DCS
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50068814
PNG
(1-{3-[(5-Acetyl-4-benzo[1,3]dioxol-5-yl-2,6-dimeth...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc3OCOc3c2)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C33H39N3O6/c1-21-28(23(3)37)30(24-11-12-26-27(19-24)42-20-41-26)29(22(2)35-21)31(38)34-15-8-16-36-17-13-33(14-18-36,32(39)40-4)25-9-6-5-7-10-25/h5-7,9-12,19,28,30H,8,13-18,20H2,1-4H3,(H,34,38)
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Article
4.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor


Citation and Details

Article DOI: 10.1007/s00044-004-0120-9
BindingDB Entry DOI: 10.7270/Q251424N
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50068814
PNG
(1-{3-[(5-Acetyl-4-benzo[1,3]dioxol-5-yl-2,6-dimeth...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc3OCOc3c2)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C33H39N3O6/c1-21-28(23(3)37)30(24-11-12-26-27(19-24)42-20-41-26)29(22(2)35-21)31(38)34-15-8-16-36-17-13-33(14-18-36,32(39)40-4)25-9-6-5-7-10-25/h5-7,9-12,19,28,30H,8,13-18,20H2,1-4H3,(H,34,38)
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PubMed
720n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity was determined for the alpha-1B adrenergic receptor


J Med Chem 41: 5320-33 (1999)


Article DOI: 10.1021/jm980506g
BindingDB Entry DOI: 10.7270/Q2R78DCS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50068814
PNG
(1-{3-[(5-Acetyl-4-benzo[1,3]dioxol-5-yl-2,6-dimeth...)
Show SMILES COC(=O)C1(CCN(CCCNC(=O)C2=C(C)N=C(C)C(C2c2ccc3OCOc3c2)C(C)=O)CC1)c1ccccc1 |c:14,t:17|
Show InChI InChI=1S/C33H39N3O6/c1-21-28(23(3)37)30(24-11-12-26-27(19-24)42-20-41-26)29(22(2)35-21)31(38)34-15-8-16-36-17-13-33(14-18-36,32(39)40-4)25-9-6-5-7-10-25/h5-7,9-12,19,28,30H,8,13-18,20H2,1-4H3,(H,34,38)
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1.75E+3n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity was determined for the alpha-1D adrenergic receptor


J Med Chem 41: 5320-33 (1999)


Article DOI: 10.1021/jm980506g
BindingDB Entry DOI: 10.7270/Q2R78DCS
More data for this
Ligand-Target Pair