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BDBM50082866 6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester::CHEMBL141322

SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1

InChI Key: InChIKey=UJELWGXJMXZTIC-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50082866   
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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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190n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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0.100n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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1n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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550n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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480n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
UniProtKB/SwissProt

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700n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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180n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082866
PNG
(6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-...)
Show SMILES COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C1c1ccc(F)c(F)c1
Show InChI InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(24-13-14-26(33)27(34)21-24)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)25-11-7-5-8-12-25/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
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13n/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)


Article DOI: 10.1021/jm9902032
BindingDB Entry DOI: 10.7270/Q2RJ4K5R
More data for this
Ligand-Target Pair