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BDBM50105109 4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-carboxylic acid 2-(4-cyano-phenyl)-ethyl ester::CHEMBL326263

SMILES: Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1

InChI Key: InChIKey=JJKPSOUEWPDPFS-UHFFFAOYSA-N

Data: 18 IC50

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 18 hits for monomerid = 50105109   
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 receptor alpha-1


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of alpha-1 adrenergic receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.03E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.12E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human dopamine receptor D1


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 988n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human dopamine receptor D5


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.02E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human 5-hydroxytryptamine 1A receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 795n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 3.48E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A3 receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 702n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of sigma receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 3.38E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 5A receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
PDB

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n/an/a 1.47E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against mu opiate receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 195n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human dopamine receptor D3


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 996n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 2.28E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human 5-hydroxytryptamine 6 receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.44E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human 5-hydroxytryptamine 7 receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 776n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human dopamine receptor D4.4


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 2.24E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human dopamine receptor D2


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 715n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Inhibition of human 5-hydroxytryptamine 2A receptor


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50105109
PNG
(4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-c...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
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n/an/a 1.72E+3n/an/an/an/an/an/a



F-59000 Lille

Curated by ChEMBL


Assay Description
Binding affinity against L-type calcium channel verapamil site


J Med Chem 44: 3391-401 (2001)


BindingDB Entry DOI: 10.7270/Q2057GN9
More data for this
Ligand-Target Pair